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# 1 Introduction

## 1 Introduction

The study of the formation of the native structures of proteins is hampered by computational limitations and uncertainties about the relevant forces, which makes model building a delicate and highly relevant task. Most current models use one or both of two quite drastic approximations, the lattice and Gō  approximations, where the latter amounts to ignoring interactions that do not favor the desired structure. Models of these types have provided valuable insights into the physical principles of protein folding , but have their obvious limitations.

Besides being computationally convenient, lattice models have the important advantage that it is known what is needed in order for stable and fast-folding chains to exist; it can be achieved by using a simple contact potential. For off-lattice models this is largely unknown, although one thing that seems clear is that it is not enough to simply use a potential analogous to the contact potential . Because of this uncertainty, and because of evidence that the native structure in itself is a major determinant of folding kinetics , many off-lattice studies have been based on Gō-type potentials.

In this paper, we take a different approach, by discussing an off-lattice model, proposed in , that does not use the Gō approximation. In this model, the formation of a native structure is driven by hydrogen bonding and effective hydrophobicity forces. The model has three types of amino acids and the Ramachandran angles $`\varphi _i`$ and $`\psi _i`$  as its degrees of freedom. Each amino acid is represented by five or six atoms.

Using this model, we study a three-helix-bundle protein with 54 amino acids, which represents a truncated and simplified version of the four-helix-bundle protein de novo designed by Regan and Degrado . To study size dependence, we also look at the behavior of the corresponding one- and two-helix segments. The thermodynamic properties of these different chains are explored by using the method of simulated tempering .

Two key parameters of this model are the respective strengths $`ϵ_{\text{hb}}`$ and $`ϵ_{\text{AA}}`$ of the hydrogen bonds and hydrophobicity forces. For a suitable choice of these parameters, to be denoted by $`(\stackrel{~}{ϵ}_{\text{hb}},\stackrel{~}{ϵ}_{\text{AA}})`$, the three-helix sequence is found to have the following properties :

* It does form a stable three-helix bundle (except for a twofold topological degeneracy).
* It undergoes a first-order-like folding transition, from an expanded state to the native three-helix-bundle state.
* It forms more stable secondary structure than the one- and two-helix segments.

Qualitatively similar results have been obtained previously for Cα  and all-atom  off-lattice chains, but, as far as we know, only with Gō-type potentials.

The paper is organized as follows. In Section 2, we give a brief description of the model. Our results are presented in Section 3. Here, we first summarize the results obtained in  for $`(ϵ_{\text{hb}},ϵ_{\text{AA}})=(\stackrel{~}{ϵ}_{\text{hb}},\stackrel{~}{ϵ}_{\text{AA}})`$. We then discuss how the character of collapse transition depends on the relative strength of $`ϵ_{\text{hb}}`$ and $`ϵ_{\text{AA}}`$, by studying the behavior for $`(ϵ_{\text{hb}},ϵ_{\text{AA}})=(\stackrel{~}{ϵ}_{\text{hb}}\kappa ,\stackrel{~}{ϵ}_{\text{AA}}+\kappa )`$ for different $`\kappa `$. We end with a brief summary in Section 4.

## 2 The Model

The model we study is a reduced off-lattice model. Figure 1 illustrates the representation of one amino acid. The side chain is represented by a single atom, Cβ, which can be either hydrophobic, polar or absent. This gives us three types of amino acids: A with hydrophobic Cβ, B with polar Cβ, and G (glycine) without Cβ.

The H, O and Cβ atoms are all attached to the backbone in a rigid way. Furthermore, in the backbone, all bond lengths, bond angles and peptide torsion angles ($`180^{}`$) are held fixed. This leaves us with two degrees of freedom per amino acid, the Ramachandran torsion angles $`\varphi _i`$ and $`\psi _i`$ (see Figure 1).

Our energy function

$$E=E_{\text{loc}}+E_{\text{sa}}+E_{\text{hb}}+E_{\text{AA}}$$
(1)
is composed of four terms. The local potential $`E_{\text{loc}}`$ has a standard form with threefold symmetry,

$$E_{\text{loc}}=\frac{ϵ_\varphi }{2}\underset{i}{}(1+\mathrm{cos}3\varphi _i)+\frac{ϵ_\psi }{2}\underset{i}{}(1+\mathrm{cos}3\psi _i).$$
(2)
The self-avoidance term $`E_{\text{sa}}`$ is given by a hard-sphere potential of the form

$$E_{\text{sa}}=ϵ_{\text{sa}}\stackrel{}{}_{i<j}\left(\frac{\sigma _{ij}}{r_{ij}}\right)^{12},$$
(3)
where the sum runs over all possible atom pairs except those consisting of two hydrophobic Cβ. The hydrogen-bond term $`E_{\text{hb}}`$ is given by

$$E_{\text{hb}}=ϵ_{\text{hb}}\underset{ij}{}u(r_{ij})v(\alpha _{ij},\beta _{ij}),$$
(4)
where

$`u(r_{ij})`$ $`=`$ $`5\left({\displaystyle \frac{\sigma _{\text{hb}}}{r_{ij}}}\right)^{12}6\left({\displaystyle \frac{\sigma _{\text{hb}}}{r_{ij}}}\right)^{10}`$ (5)
$`v(\alpha _{ij},\beta _{ij})`$ $`=`$ $`\{\begin{array}{cc}\mathrm{cos}^2\alpha _{ij}\mathrm{cos}^2\beta _{ij}\hfill & \alpha _{ij},\beta _{ij}>90^{}\hfill \\ 0\hfill & \text{otherwise}\hfill \end{array}`$ (8)
Here, $`i`$ and $`j`$ represent H and O atoms, respectively, and $`r_{ij}`$ denotes the HO distance, $`\alpha _{ij}`$ the NHO angle, and $`\beta _{ij}`$ the HOC angle. The last term in Equation 1 is the hydrophobicity energy $`E_{\text{AA}}`$, which has the form

$$E_{\text{AA}}=ϵ_{\text{AA}}\underset{i<j}{}\left[\left(\frac{\sigma _{\text{AA}}}{r_{ij}}\right)^{12}2\left(\frac{\sigma _{\text{AA}}}{r_{ij}}\right)^6\right],$$
(9)
where both $`i`$ and $`j`$ represent hydrophobic Cβ. To speed up the simulations, a cutoff radius $`r_c`$ is used,222The cutoff procedure is $`f(r)\stackrel{~}{f}(r)`$ where $`\stackrel{~}{f}(r)=f(r)f(r_c)(rr_c)f^{}(r_c)`$ if $`r<r_c`$ and $`\stackrel{~}{f}(r)=0`$ otherwise. which is 4.5Å for $`E_{\text{sa}}`$ and $`E_{\text{hb}}`$, and 8Å for $`E_{\text{AA}}`$.

The parameters of the energy function were determined empirically based on the shape of the Ramachandran $`\varphi _i,\psi _i`$ distribution and on the overall thermodynamic behavior of the three-helix-bundle protein. A complete list of energy and geometry parameters can be found in . In Figure 2, we show the final $`\varphi _i,\psi _i`$ distributions for non-glycine (A and B) and glycine.

As mentioned in the introduction, we study the model for different $`(ϵ_{\text{hb}},ϵ_{\text{AA}})`$. For $`(ϵ_{\text{hb}},ϵ_{\text{AA}})=(\stackrel{~}{ϵ}_{\text{hb}},\stackrel{~}{ϵ}_{\text{AA}})=(2.8,2.2)`$ (dimensionless units), it turns out that

$$\stackrel{~}{ϵ}_{\text{hb}}/kT_\text{f}4.3\stackrel{~}{ϵ}_{\text{AA}}/kT_\text{f}3.4,$$
(10)
where $`T_\text{f}`$ denotes the folding temperature of the three-helix-bundle protein (see below).

The three sequences studied are listed in Table 1. They contain 16, 35 and 54 amino acids, respectively. The one-helix segment 1H consists of A and B amino acids that are distributed in such a way that this segment can form a helix with all hydrophobic amino acids on the same side. The three-helix sequence, 3H, consists of three such stretches of As and Bs plus two GGG segments.

There have been several earlier studies of similar-sized helical proteins using models at comparable levels of resolution . Among these studies, most similar to ours is that of Takada et al. . These authors studied the same sequences, using a somewhat similar chain representation and a different, more elaborate force field.

## 3 Results

Using simulated tempering, we study the thermodynamic behavior of the chains defined above for

$$ϵ_{\text{hb}}=\stackrel{~}{ϵ}_{\text{hb}}\kappa ϵ_{\text{AA}}=\stackrel{~}{ϵ}_{\text{AA}}+\kappa $$
(11)
for different $`\kappa `$.

### 3.1 Balance between Hydrogen Bonds and Hydrophobicity Forces

We begin with a summary of the results obtained in  for $`\kappa =0`$.

For this choice of $`(ϵ_{\text{hb}},ϵ_{\text{AA}})`$, it turns out that the three-helix sequence exhibits an abrupt collapse transition, signaled by a sharp peak in the specific heat. This can be seen from Figures 3a and 4, which show the specific heat and radius of gyration, respectively, against temperature.

It is instructive to look at how the results depend on chain length near the transition. Two important observations are the following:

* The peak in the specific heat gets stronger with increasing chain length. The increase in height is not inconsistent with a linear size dependence, which is what one would expect at a conventional first-order phase transition with a latent heat.
* The decrease in hydrogen-bond energy per amino acid, $`E_{\text{hb}}/N`$, with decreasing temperature gets more rapid with increasing chain length, as shown in Figure 5a. This implies that the three-helix protein makes more stable secondary structure than the one- and two-helix segments.

It turns out that the sequence 3H does form a three-helix bundle at low temperatures. This bundle can have two distinct topologies; if we let the first two helices form a U, then the third helix can be either in front of or behind that U. The model is, not unexpectedly, unable to discriminate between these two possibilities. To characterize low-temperature conformations, we therefore determined two representative structures, one for each topology, which, following , are referred to as FU and BU, respectively. These structures are shown in Figure 6. Given an arbitrary conformation, we then measure the root-mean-square deviations $`\delta _i`$ ($`i=`$ FU, BU) from these two structures (calculated over all backbone atoms). These deviations are converted into similarity parameters $`Q_i`$ by using

$$Q_i=\mathrm{exp}(\delta _i^2/100\text{Å}^2).$$
(12)
At high temperatures, both $`Q_i`$ tend to be small. At low temperatures, the system spends most of its time close to one or the other of the structures FU and BU; either $`Q_{\text{FU}}`$ or $`Q_{\text{BU}}`$ is close to 1. Finally, at the collapse temperature, all three of these regions are populated, as can be seen from Figure 7a. In particular, this implies that folding and collapse occur at the same temperature.

In Figure 7b, we show the free-energy profile $`F(Q)`$ at the folding temperature, where $`Q=\mathrm{max}(Q_{\text{FU}},Q_{\text{BU}})`$ is taken as a measure of “nativeness”. The free energy has a relatively sharp minimum at $`Q0.9`$, corresponding to $`\delta =\mathrm{min}(\delta _{\text{FU}},\delta _{\text{BU}})3`$Å. This is followed by a weak barrier around $`Q=0.7`$, corresponding to $`\delta 6`$Å. Finally, there is a broad minimum at small $`Q`$, where $`Q=0.2`$ corresponds to $`\delta 13`$Å. In , it was shown that the low-$`Q`$ minimum corresponds to expanded structures with a varying secondary-structure content.

In particular, these results show that the three-helix sequence exhibits a first-order-like collapse transition that coincides with its folding transition. This is the behavior for $`\kappa =0`$ (see Equation 11). Next we discuss the character of the collapse transition for $`\kappa 0`$, starting with positive $`\kappa `$.

### 3.2 Dominant Hydrophobicity Forces

A positive $`\kappa `$ means strong hydrophobicity forces and weak hydrogen bonds. For small positive $`\kappa `$, the collapse temperature remains approximately the same as for $`\kappa =0`$. However, the transition gets weaker with increasing $`\kappa `$. This is illustrated in Figures 3b and 4, using data obtained for $`\kappa =0.3`$.

In Figure 3b, we show the specific heat for $`\kappa =0.3`$. Compared to the $`\kappa =0`$ results (see Figure 3a), we see that the peak in the specific heat is lower, and that the chain-length dependence is weaker. There is no sign that the chain collapse is first-order-like for $`\kappa =0.3`$.

Consistent with the data for the specific heat, we see from Figure 4 that the radius of gyration changes more slowly with temperature for $`\kappa =0.3`$ than for $`\kappa =0`$.

It is also interesting to look at the secondary-structure content. From Figure 5, it can be seen that the hydrogen-bond energy $`E_{\text{hb}}`$ is considerably higher for $`\kappa =0.3`$ than for $`\kappa =0`$. In particular, the results show that the secondary-structure content at the collapse temperature is lower for $`\kappa =0.3`$.

For $`\kappa =0.3`$, we furthermore find that the three-helix sequence does not show structural stability at temperatures immediately below the collapse transition (data not shown), so the folding temperature is different from and lower than the collapse temperature in this case. Between these two temperatures, the chain exists in a compact (molten globule) state without specific structure.

### 3.3 Dominant Hydrogen Bonds

We now turn to negative $`\kappa `$, meaning strong hydrogen bonds and weak hydrophobicity forces. It is clear that the three-helix sequence will form one long helix rather than a helical bundle if $`\kappa `$ is made too large negative. To get an idea of when this happens, we compare the energies of an optimized three-helix-bundle conformation and an optimized rodlike conformation, for different $`\kappa `$. These conformations were generated as follows.

Starting at $`\kappa =0`$, we quenched a large number of low-temperature Monte Carlo conformations to zero temperature, by using a conjugate-gradient method. The structure with the lowest energy found is the BU structure in Figure 6. This structure is taken as our three-helix-bundle conformation at $`\kappa =0`$. Our rodlike $`\kappa =0`$ conformation was also obtained by a conjugate-gradient minimization, starting from a long “ideal” helix.

We then performed energy minimizations at successively lower $`\kappa `$, each time taking the optimized conformations from the previous $`\kappa `$ as our two starting points. The two sets of energies obtained this way are shown as functions of $`\kappa `$ in Figure 8. We see that the curves cross at $`\kappa 0.15`$. Although there may well exist three-helix-bundle energies that are somewhat lower than those in Figure 8, these results strongly suggest that the ground state turns into one long helix already at a relatively small negative $`\kappa `$.

## 4 Summary

The calculations discussed in this paper can be divided into two parts. First, we showed that the three-helix-bundle protein, for a suitable choice $`(\stackrel{~}{ϵ}_{\text{hb}},\stackrel{~}{ϵ}_{\text{AA}})`$ of the parameters $`(ϵ_{\text{hb}},ϵ_{\text{AA}})`$, indeed has the properties listed in the introduction. Let us stress that we find these properties without resorting to the Gō approximation. This is important as many current models rely on this approximation , based on the view that the folding properties are strongly influenced by the native topology, whereas energetic frustration plays a less important role. The results presented in this paper are consistent with this view, but it is clear that further studies are needed in order to properly understand the consequences and applicability of the Gō approximation.

In the second part, we presented results obtained for $`(ϵ_{\text{hb}},ϵ_{\text{AA}})=(\stackrel{~}{ϵ}_{\text{hb}}\kappa ,\stackrel{~}{ϵ}_{\text{AA}}+\kappa )`$ for different $`\kappa `$. Not unexpectedly, it turns out that the folding behavior depends critically on the relative strength of the parameters $`ϵ_{\text{hb}}`$ and $`ϵ_{\text{AA}}`$. In particular, we saw that a first-order-like collapse to a three-helix-bundle state is observed only in a narrow window around $`\kappa =0`$; a proper balance between hydrogen bonds and hydrophobicity forces is required for the chain to show this behavior.

The fact that the dependence on these parameters is strong may seem unwanted, but is not physically unreasonable. In fact, the situation is somewhat reminiscent of what has been found for homopolymers with stiffness , with the hydrogen bonds playing the role of the stiffness term. Note also that the incorporation of full side chains will make the chains intrinsically stiffer, which might lead to a weaker dependence on the hydrogen-bond strength $`ϵ_{\text{hb}}`$.

### Acknowledgements

This work was in part supported by the Swedish Foundation for Strategic Research.


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# Formation and decay of super heavy systems

## Abstract

We investigate the formation and the decay of heavy systems which are above the fission barrier. By using a microscopic simulation of constraint molecular dynamics (CoMD) on Au+Au collision, we observe composite states stay for very long time before decaying by fission.

The typical reaction mechanisms of heavy-ion collisions at lower incident energy are, depending on the energy and impact parameters, complete fusion, incomplete fusion, fusion-fission, molecular resonance, and deep inelastic collisions. Among the huge amount of studies in this field, collisions of very heavy nuclei have been investigated mainly for the creation of super heavy element (SHE). SHEs are produced in two ways: one is “cold fusion” which is complete fusion below the classical barrier, and the other is “hot fusion” which allows several neutrons to be emitted. Even though the name is “hot”, such reactions are still at very low energy near the barrier and the total mass number is very close to the aimed one. As far as the formation of SHE is concerned, the “fusion” of very heavy nuclei where the fission barrier no more exists is found to be ineffective .

Apart from the formation of SHE, the study of fission dynamics, including the spontaneous fission and the fusion-fission of heavy composite, has been one of the most important subjects. The competition of neutron emission between the fission and the fission delay have been discussed intensively. However almost all the discussion are done for mass regions where the classical fission barrier exists.

Sometime ago many physicists paid attention to the low energy collision of very heavy nuclei in regard to the spontaneous positron emission from strong electric fields . If a molecule state of, say, U and U is formed and stays sufficiently long time, the binding energy of a electron can exceed the electron mass and might create electron-positron pair by a static QED process. Unfortunately no clear evidence of static positron creation was observed below Coulomb energy region. They have pointed out  the importance of nuclear reaction which causes the time delay of separation of two nuclei. Although there increases the background component of positrons from nuclear excitation, which in this case is not interested in, the electron-positron from the static QED process is also expected to increase. However, the reaction mechanism of very heavy nuclei has not been discussed by fully dynamical models.

In this paper we discuss the possibility of molecule-like states of heavy nuclei and the time scale of very heavy composite system formed by the fusion-fission or deep inelastic processes. To investigate these problems theoretically we use a recently developed constraint molecular dynamics (CoMD) model . This model has been proposed to include the Fermionic nature of constituent nucleons by a constraint that the phase space distribution should always satisfy the condition $`f1`$. Among similar molecular dynamics models, there are quantum molecular dynamics (QMD) , Fermionic molecular dynamics (FMD) , and antisymmetrized molecular dynamics (AMD) . QMD has been the most popular and feasible model. Unfortunately it cannot, in principle, deal with the Fermionic nature of nuclear system, although sometime the phenomenological Pauli potential is introduced for such a purpose. Therefore QMD model has been used mainly for higher energy phenomena except for some exceptions . More sophisticated models, i.e. FMD and AMD, deal with antisymmetrization of the wave function and have succeeded in describing nuclear reactions at medium low energy and also in the study of nuclear structures. However, due to the four dimensional matrix element of two-body interaction, the CPU time necessary to work out calculations for systems with total mass larger than 200 is very large for practical studies. The constraint molecular dynamics, on the other hand, can deal to a certain extent with the Fermionic nature of the nuclear systems and it is still feasible for heavy systems.

In this paper we apply CoMD to the investigation of 197Au+197Au collisions at low energies where fusion-fission or deep-inelastic process may occur. In the following we give a brief review of the model .

The CoMD model mainly consists of two parts: classical equation of motion of many-body system, and stochastic process which includes constraint of Pauli principle and the two-body collisions. We write the distribution function of the system as a sum of one-body distribution function neglecting the antisymmetrization

$`f(𝐫,𝐩)`$ $`=`$ $`{\displaystyle \underset{i}{}}f_i(𝐫,𝐩),`$ (1)
$`f_i(𝐫,𝐩)`$ $`=`$ $`{\displaystyle \frac{1}{(2\pi \sigma _r\sigma _p)^3}}\mathrm{exp}\left[{\displaystyle \frac{(𝐫𝐫_i)^2}{2\sigma _{r}^{}{}_{}{}^{2}}}{\displaystyle \frac{(𝐩𝐩_i)^2}{2\sigma _{p}^{}{}_{}{}^{2}}}\right].`$ (2)
The equation of motion of $`𝐫_i`$ and $`𝐩_i`$ are derived using the time-dependent variational principle which gives:

$$\dot{𝐫_i}=\frac{H}{𝐩_i},\dot{𝐩_i}=\frac{H}{𝐫_i}.$$
(3)
In our approach the total energy $`H`$ for $`A`$ particles with mass $`m`$ consists of the kinetic energy and the effective interactions:

$$H=\underset{i}{}\frac{𝐩_i^2}{2m}+A\frac{3\sigma _p^2}{2m}+V$$
(4)
The second term arises from the Gaussian width in p-space. However in the following considerations we omit such a constant term.

The effective interaction $`V`$ we adopt is written as

$$V=V^{\mathrm{vol}}+V^{(3)}+V^{\mathrm{sym}}+V^{\mathrm{surf}}+V^{\mathrm{Coul}}.$$
(5)
By defining the superimposition integral $`\rho _{ij}`$ as:

$`\rho _{ij}`$ $``$ $`{\displaystyle d^3r_id^3r_j\rho _i(𝐫_i)\rho _j(𝐫_j)\delta (𝐫_i𝐫_j)},`$ (6)
$`\rho _i`$ $``$ $`{\displaystyle d^3pf_i(𝐫,𝐩)},`$ (7)
the terms in Eq. (5) can be written as:

$`V^{\mathrm{vol}}`$ $`=`$ $`{\displaystyle \frac{t_0}{2\rho _0}}{\displaystyle \underset{i,ji}{}}\rho _{ij},`$ (8)
$`V^{(3)}`$ $`=`$ $`{\displaystyle \frac{t_3}{(\mu +1)(\rho _0)^\mu }}{\displaystyle \underset{i,ji}{}}\rho _{ij}^\mu ,`$ (9)
$`V^{\mathrm{sym}}`$ $`=`$ $`{\displaystyle \frac{a_{\mathrm{sym}}}{2\rho _0}}{\displaystyle \underset{i,ji}{}}[2\delta _{\tau _i,\tau _j}1]\rho _{ij},`$ (10)
$`V^{\mathrm{surf}}`$ $`=`$ $`{\displaystyle \frac{C_s}{2\rho _0}}{\displaystyle \underset{i,ji}{}}_{𝐫_i}^2(\rho _{ij}),`$ (11)
$`V^{\mathrm{Coul}}`$ $`=`$ $`{\displaystyle \frac{1}{2}}{\displaystyle \underset{\genfrac{}{}{0pt}{}{i,ji}{(i,j\mathrm{protons})}}{}}{\displaystyle \frac{e^2}{|𝐫_i𝐫_j|}}\mathrm{erf}\left({\displaystyle \frac{|𝐫_i𝐫_j|}{2\sigma _r^2}}\right).`$ (12)
In the above relations the coordinate $`\tau _i`$ represents the nucleon isospin degree of freedom.

We have two sets of parameters, regarding the interaction strength and the width of distribution function, which are different mainly for the stability of the system.

The parameter set (I) used in , $`\sigma _r=1.3`$ fm, $`\sigma _p/\mathrm{}=0.47`$ fm-1, $`t_0=356`$ MeV, $`t_3=303`$ MeV, $`\mu =7/6`$, $`a_{\mathrm{sym}}=32`$ MeV, $`C_s=0.33`$ MeV$``$fm2, $`\rho _0=0.165`$ fm-3, gives a good reproduction of fragmentation data on Ca+Ca and Au+Au at 35 MeV/nucleon, and the mean radii and the binding energies in a wide range of mass.

The parameter set (II), which we introduce in this paper, ($`\sigma _r=1.15`$ fm, $`\sigma _p/\mathrm{}=0.4748`$ fm-1, $`t_0=301.1`$ MeV, $`t_3=242`$ MeV, $`\mu =7/6`$, $`a_{\mathrm{sym}}=26.4`$ MeV, $`C_s=0.165`$ MeV$``$fm2, and $`\rho _0=0.165`$ fm-3), reproduces reasonably well the fusion cross section of Ca+Ca reactions, while set (I) overestimates such a data. Even though we have not been able yet to find a unique parameter set consistent with both features of fusion and fragmentation, we find some experimental confirmations of our calculations as mentioned above. In this work, since we apply the model to an energy region and to very heavy systems for which the experimental data is scarce, we plan to give upper and lower estimates which will be interesting to confirm experimentally. We further strengthen our results with Boltzmann-Nordheim-Vlasov (BNV) calculations.

The Pauli principle is taken into account in two ways: One is the Pauli blocking of the final state of two-body collision and the other is the constraint which brings into the system the Fermi motion in a stochastic way. The starting point of the constraint is the requirement:

$`\overline{f}_i`$ $``$ $`1\text{(for all }i\text{)},`$ (13)
$`\overline{f}_i`$ $``$ $`{\displaystyle \underset{j}{}}\delta _{\tau _i,\tau _j}\delta _{s_i,s_j}{\displaystyle _{h^3}}f_j(𝐫,𝐩)d^3rd^3p,`$ (14)
where $`s_i`$ is the spin coordinate of the nucleon $`i`$. The integral is performed in an hypercube of volume $`h^3`$ in the phase-space centered around the point $`(𝐫_i,𝐩_i)`$ with size $`\sqrt{\frac{2\pi \mathrm{}}{\sigma _r\sigma _p}}\sigma _r`$ and $`\sqrt{\frac{2\pi \mathrm{}}{\sigma _r\sigma _p}}\sigma _p`$ in the $`r`$ and $`p`$ spaces respectively.

At each time step and for each particle $`i`$ the phase space occupation $`\overline{f}_i`$ is checked. If $`\overline{f}_i`$ has a value greater than 1 an ensemble $`K_i`$ of nearest particles (including the particle $`i`$) is determined within the distances $`3\sigma _r`$ and $`3\sigma _p`$ in the phase space. Then we change randomly the momenta of the particles belonging to the ensemble $`K_i`$ in such a way that for the newly generated sample the total momentum and the total kinetic energy is conserved (“many-body elastic scattering”). The new sample is accepted only if it reduces the phase space occupation $`\overline{f}_i`$.

To handle the Pauli-blocking in the collision term is straightforward from the constraint. In fact for each NN collision we evaluate the occupation probability after the elastic scattering. If such functions are both less than 1 the collision is accepted, rejected otherwise. We note that for the results discussed here and especially at the lowest energies the collision term is of little importance.

To simulate the collision of two 197Au nuclei, we prepare the ground state by applying the frictional cooling method together with the constraint of CoMD. The ground states we obtain have binding energy of 7.6 MeV/nucleon and a root mean square radius of 5.76 fm with parameter set (I) and 8.4 MeV/nucleon and 5.34 fm for parameter set (II). They are rather stable for 1000 fm/$`c`$. For instance our 197Au ground states with parameter sets (I) and (II) evaporates 2.75 and 3.1 nucleons during 1000 fm/$`c`$, respectively. The collision events are performed for impact parameter $`b`$ of 0 and 6 fm for incident energy in laboratory system of $`E_{\mathrm{lab}}=535`$ MeV/nucleon.

Figure 1 shows a typical event of CoMD (I) calculation with incident energy $`E_{\mathrm{lab}}=10`$ MeV/nucleon with impact parameter $`b=6`$ fm. The two nuclei form a quite deformed compound system, they keep such a deformation almost 2500 fm/$`c`$ and finally fission takes place. The system does not show much rotation since the angular momentum per nucleon is not so large and the elongated shape makes the moment of inertia larger than that in the initial stage. Therefore the reaction mechanism we are observing here may be in-between the deep inelastic and molecular resonance.

There are many observables which distinguish the reaction mechanism. The largest fragment mass is one of such well-defined observables which can easily be measured experimentally. Figure 2 shows the time dependences of the largest cluster mass for the impact parameters $`b=0`$ and 6 fm calculated by CoMD (I), CoMD (II), QMD and BNV. In CoMD calculations we see at the beginning the largest cluster mass $`A_{\mathrm{max}}=197`$ which corresponds to projectile and target mass number. Within about 50 fm/$`c`$, $`A_{\mathrm{max}}`$ becomes 394 except for the incident energy $`E_{\mathrm{lab}}=5`$ MeV which is below the barrier where two nuclei never contact. At incident energies above the barrier, the formed large system will decay into smaller fragments by different modes according to the energy and angular momentum. At higher incident energies ($`E_{\mathrm{lab}}30`$ MeV/nucleon) the largest cluster mass changes suddenly at the early stage and continuously decreases in time. This indicates multifragmentation for head-on collisions and deep inelastic reaction for peripheral collisions followed by the emission of nucleons and small fragments. At lower incident energies ($`E_{\mathrm{lab}}20`$ MeV/nucleon) there is a sudden change of the largest cluster mass at very late time, which indicates a fission of the system. One should note that in our calculation of Au+Au system there is almost no event where the system decays only by emitting particles or light fragments, i.e., pure incomplete fusion. The instability due to the Coulomb repulsion plays the major role in the decay process.

Here we should note that the plotted largest fragment mass are obtained by only one event for each incident energy and impact parameter. Therefore the fission time includes large amount of statistical error. In fact the case of $`E_{\mathrm{lab}}=10`$ MeV/nucleon with $`b=0`$ fm, fission process is not observed in Fig. 2 (a). With a different series of initial conditions, however, we observe fission of the system around $`t=10^4`$ fm/$`c`$ for parameter (I). In Fig. 2 (c) the same quantity as Fig. 2 (a) and (b) is displayed for QMD calculation. These QMD calculations are based on the same code as CoMD (I) switching off the constraint procedure. The difference between the CoMD and the QMD is clear and dramatic. At low energy collisions there are no fission process and the system decays only by emitting nucleons and light fragments. At higher energies there is some sudden change of the largest fragment mass even in QMD calculation. This is not a fission but passing through for head-on collisions or deep inelastic process for peripheral collisions.

In BNV  calculation (Fig. 2 (d)) the sudden change of maximum fragment mass number is not observed for impact parameter $`b=1`$ fm and $`b=7`$ fm at low energy, except for $`b=7`$ fm and $`E_{\mathrm{lab}}15`$ MeV/nucleon. For the fission process with very small angular momentum, fluctuations and correlations are very important which are not included in the BNV calculation. Instead, the system decays via evaporation of nucleons like the QMD case. One should note, however, that the Pauli principle is satisfied in BNV calculation while it is not in QMD case. The time scale of the very large composite is still of the same order as in CoMD (II) calculation. Although the reaction mechanism is different for CoMD and BNV, this similarity of time scale supports the validity of our CoMD calculation.

Assuming a very simple form of the time-dependent fission width $`\mathrm{\Gamma }(t)=\mathrm{\Gamma }_\mathrm{f}\theta (tT_\mathrm{d})`$, the averaged fission time $`T_{\mathrm{fiss}}`$ can be obtained by the survival probability of the compound system against two-body process $`P_{\mathrm{surv}}`$ as

$`P_{\mathrm{surv}}`$ $`=`$ $`\mathrm{exp}\left[(tT_\mathrm{d})\mathrm{\Gamma }_\mathrm{f}/\mathrm{}\right],`$ (15)
$`T_{\mathrm{fiss}}`$ $``$ $`T_\mathrm{d}+\mathrm{}/\mathrm{\Gamma }_\mathrm{f}`$ (16)
where $`T_\mathrm{d}`$ is the delay time and $`\mathrm{\Gamma }_\mathrm{f}`$ is the “fission width” after the delay time. The probability $`P_{\mathrm{surv}}(t)`$ is obtained directly by the simulation. This fitting can apply well only for fission-like process in our calculation. Figure 3 shows the survival probability of a large fragment with $`A>350`$ which decays by fission-like mode or emitting large fragments ($`A>30`$). The histograms are directly obtained by the simulation and the curves are fitting by Eqs. (15-16). From the top, results of CoMD with parameter set (I), CoMD (II) and QMD are listed for impact parameter $`b=0`$ and for several incident energies $`E_{\mathrm{lab}}=1025`$ MeV/nucleon. For all the calculations the fitting works well, particularly the effect of delay time. The assumption of constant fission width after the delay time, on the other hand, is not completely supported because of poor statistics and still existing dynamical effects. One should note that the fitting by Eqs. (15-16) is just to extract the “fission” time of the super heavy composite. Especially the time scale of QMD results is obviously different from that of fission process.

The extracted fission time $`T_{\mathrm{fiss}}`$ are plotted in Fig. 4. The fission time shown for parameter set (I) might be too long for such heavy system. To make more quantitative discussions we should improve the effective interaction. By using parameter set (II), we obtain smaller values of fission time. We can consider the values obtained as upper- and lower-limits of the fission time in our CoMD model. However the experimental data will finally support one or the other result which, we stress, are both qualitatively similar and somehow surprising. For both of parameter sets the longest life time of very heavy composite is found at $`E_{\mathrm{lab}}=10`$ MeV/nucleon.

For lower incident energies (just above the Coulomb barrier) the system might not form a fully thermalized single composite but might be quasi separated in the phase space, which makes the system split easily. For higher energies, the fully thermalized system needs some fluctuations to reseparate even though there is no classical barrier for fission. Therefore the fission time gets shorter with increase of the incident energy.

In QMD calculation what is in marked contrast to the CoMD calculation is that the “fission time” has no maximum energy and shows monotonic decrease. This is due to the lack of the Pauli principle which suppresses two nuclei from overlapping at very low energies (above the Coulomb barrier).

For peripheral collision ($`b=6`$ fm), the life time of very heavy composite is shorter than the head-on collisions. But the incident-energy dependence is very similar to the $`b=0`$ fm cases. Though the mechanism is much more dynamical, Eqs. (15-16) fit well again.

Nevertheless, the super heavy composite system formed by the head-on collision of Au+Au may survive rather long time of $`10^310^4`$ fm/$`c`$. We note that such long-lived strongly deformed (see Fig. 1) systems have been observed by looking at the binary dissipative collisions between lighter system ($`A_{\mathrm{total}}60`$) in the same scaled energy regime with respect to the Coulomb barrier. This long time intervals have been well estimated through the comparison of the incident-energy averaged angular distributions and/or the excitation functions with the results of the partially overlapped molecular level model (POMLM). Such studies could be surely extended, at least concerning the average angular distribution of the binary processes, also in the present case.

Moreover, another interesting aspect of the long-lived very heavy system is, as mentioned before, the spontaneous positron-electron production from the strong electric field as a static QED process. The total charge of Au+Au system may be still smaller than the necessary charge ($`Z170`$) for this process. However, the nuclear reaction of, e.g. U+U system, should be qualitatively the same as what we observe in Au+Au system. Although the background positrons should be larger, one can get longest life time of strong electric field (stronger than the case of Rutherford or molecular trajectory) around $`E_{\mathrm{lab}}=10`$ MeV/nucleon at some impact parameter and the production of positrons from the static QED process should be largest around that energy.

As mentioned above, production of SHE is one of the most important subject in the heavy-ion collision problem. Besides cold- and hot-fusion, mass transfer in collision of very heavy nuclei was tried before. One could produce, e.g. up to Fm ($`Z=100`$) in U+U system, or Md ($`Z=101`$) in U+Cm system, by such a mechanism . The incident energy, however, was very close to the Coulomb barrier and the reaction was rather gentle with the transfer of $`20`$ nucleons. In our CoMD calculation for $`E_{\mathrm{lab}}7`$ MeV/nucleon, the reaction mechanism is more violent and there happens the transfer of much more nucleons though the mass loss from the system is also large. In Fig. 5 plotted is the mass-asymmetry $`(A_1A_2)/(A_1+A_2)`$ of the fission process in CoMD calculation, where $`A_1`$ and $`A_2`$ are the largest and the second largest fragment mass when the fission occurs. The mass-asymmetry increases with the incident energy. At $`E_{\mathrm{lab}}=7`$ MeV/nucleon, the asymmetry amounts to about 0.1 and at 10 MeV/nucleon almost 0.2 as average. If we simply assume no proton loss and asymmetry of 0.2 the largest fragment charge will be 112 for U+U system. Of course we should consider the thermal mass loss and subsequent fission due to the excitation of fragments. However, such kind of fusion-fission mechanism at around 10 MeV/nucleon should be taken into account for the SHE production. The new 4$`\pi `$ detectors can accumulate lots of statistics plus they can make coincidence studies to see if the fragments come from fission.

In summary, we have discussed the formation and decay of super heavy composite in the Au+Au collisions. The CoMD calculation which takes into account the Fermionic nature of the nucleon many-body system can describe well the low-energy dynamics including fusion, fission, deep inelastic, emission of nucleons and small fragments, and multifragmentation. Although there are still some ambiguities on the effective interaction, the life time of super heavy composite is found to be rather long up to $`10^310^4`$ fm/$`c`$. Some experimental explorations such as detection of $`e^+e^{}`$ formation at around 10 MeV/nucleon and measurement of the energy averaged angular distribution and/or excitation function for binary processes are encouraged.

One of the authors T.M. thanks INFN-LNS for warm hospitality during his stay and Dr. A. Iwamoto, Dr. H. Ikezoe, and Dr. S. Mitsuoka for fruitful discussions. A.B. thanks Prof. J. Natowitz for enlighting discussion on the super heavy system discussed here.


text:
# The Reddest Quasars

## 1 Introduction

The vast majority of the $`>10^4`$ catalogued quasars have very similar optical spectral energy distributions: a very blue continuum with prominent broad emission lines. Several studies provide evidence that a population of red quasars also exists, overlooked by surveys optimized to find quasars by their UV excess and strong emission lines. The size of any such “hidden” population of quasars is important for a complete understanding of the quasar phenomenon. Low et al. (1989) found that the majority of quasars in a small IR-selected sample were significantly redder than optically selected objects. Sprayberry & Foltz (1992) argue that the larger dust extinction and very weak emission features in low ionization broad absorption line (BAL) quasars means that they are underrepresented in the known quasar population. Using a much larger sample, Webster et al. (1995) have argued that the large range of $`BK`$ colors (1 to 8) of radio-selected quasars implies that up to 80% of quasars are undetected because of several magnitudes of dust obscuration. Adding fuel to the fire are the discoveries of striking examples of individual QSO’s with extremely red spectral energy distributions and/or lacking prominent emission lines. The continuum of 3CR 68.1 ($`z=1.238`$) is highly reddened (Brotherton et al. 1998) and polarized. And the original radio-loud BAL, FIRST J155633.8+351758 ($`z=1.48`$; Becker et al. 1997), is also quite red with $`BK=6.3`$ (Hall et al. 1997) and very weak or absent broad emission lines. Further evidence of red quasars comes from X-ray surveys. Dust reddened quasars are faint or invisible in soft X-rays because of the high columns of associated absorbing gas (Risaliti et al. 2001) but are relatively bright in hard X-ray surveys now being done with Chandra (Barger et al. 2001). Countering the dusty quasar argument are the studies of Benn et al. (1998) and Whiting, Webster, & Francis (2001) showing that radio-selected quasars are often red because of an excess of flux at long wavelengths from host galaxy contributions or a red synchrotron component rather than from extinction at shorter wavelengths.

Determining the fraction of very red quasars in the total population, regardless of the cause of their redness, is essential for a precise determination of the quasar luminosity function, and bears directly on the evolution of quasars and the nature of the quasar-galaxy connection. Also important is whether the red quasar population may harbor a significant number of optically faint, gravitationally lensed objects, where extinction in an intervening dusty lens reddens the quasar light and cancels the magnification bias which accompanies dust-free lensing (Bartelmann & Loeb 1999). A sizable population of red lensed quasars would have significant ramifications for any conclusions based on the statistics of gravitational lensing.

The 2-Micron All-Sky Survey (2MASS; Kleinmann et al. 1994) provides an opportunity for gauging the population of very red quasars, and determining the fraction missed by optically-selected quasar surveys. With a resolution of 4″ and $`10\sigma `$ limiting $`K_s`$ magnitude of 14.3, 2MASS will catalog $`>3\times 10^8`$ sources with high-precision coordinates and IR fluxes. The overwhelming majority of unresolved 2MASS sources are ordinary Galactic stars, so to use 2MASS effectively in selecting extragalactic point sources requires additional information. We have matched 2MASS with the VLA FIRST Survey 20cm catalog (Becker et al. 1995; White et al. 1997), obtaining a sample dominated by extragalactic sources. Particularly interesting for the red quasar question is the subset of FIRST/2MASS matches that are too faint in the optical to appear in extant optical catalogs such as the APM (McMahon & Irwin 1992).

We are in the early stages of a program using imaging and spectroscopy to investigate the nature of these objects. We report here the discovery of two extremely red quasars from our sample, FIRST J013435.7$``$093102 (also known as PKS 0132$``$097) and FIRST J073820.1+275045 (hereafter J0134$``$0931 and J0738+2750, respectively). We list their 2MASS magnitudes and FIRST positions and 20cm fluxes in Table 1. Neither is bright enough optically to appear in the APM catalog, though both are faintly visible on the digitized second generation sky survey. Both appear to be intrinsically red. One object, J0134-0931, is extremely bright in the IR, which we argue below is due to gravitational lensing. The gravitationally lensed nature of J0134-0931 has been independently discovered by Winn et al. (2001a), who investigate its radio properties in detail. We discuss whether the redness of these two quasars arises in the host galaxy or an intervening galaxy along the line of sight, and compare their properties to other very red quasars in the literature, in particular MG 0414+0534 (Hewitt et al. 1992) and PKS 1830$``$211 (Jauncey et al. 1991; Courbin et al. 1998) which have similarly extreme optical – near-infrared colors (Table 1). If even one or two of the lensed objects with extreme spectral energy distributions is intrinsically red, then the statistics imply that a significant unlensed population of red quasars probably exists, of which J0738+2750 is an example, and the discovery of the two IR-bright, optically faint quasars in the 2MASS-FIRST sample is further evidence that optically selected quasars do not provide a complete sampling of the quasar population. The intrinsically red interpretation leads us to speculate that many, perhaps even most, quasars may undergo a red phase early in their lives when the active galactic nucleus (AGN) first turns on. If, on the other hand, the lensed quasars are reddened by dusty lensing galaxies, then there must exist numerous undiscovered, optically faint, gravitationally lensed quasars with small ($`<1\mathrm{}`$) image separations.

## 2 Observations

### 2.1 J0738+2750

J0738+2750 has $`K_s=15.26`$ and a FIRST 20cm flux density of 2.6 mJy. In 1999 November, we obtained an optical spectrum of J0738+2750 using the Low Resolution Imaging Spectrograph (LRIS, Oke at al. 1995) at Keck Observatory. The spectrum reveals a very red continuum and identifiable, but relatively weak, quasar emission features (Figure 1) at $`z=1.985`$. The C IV emission is particularly weak and both Mg II and C IV show narrow line doublet absorption at or near the emission line reference frame. The Mg II absorption comprises three discrete systems at redshifts of 1.97496, 1.98535, and 1.99127, while the C IV appears to be single and at the emission line redshift. The C IV absorption features appear marginally resolved; higher resolution data may reveal multiple components in the C IV absorption, but at much lower velocity dispersion than in Mg II. The velocity dispersion of the three Mg II systems is $`500`$ $`\mathrm{km}\mathrm{s}^1`$ in the quasar rest frame. A broad absorption trough extends from -13000 to -17500 $`\mathrm{km}\mathrm{s}^1`$, reaching a depth of $`75\%`$ of the continuum level; we identify this as due to Mg II, making J0738+2750 a weak BAL quasar. Fe II absorption systems ($`\lambda \lambda 2344,2375,2383,2587,2600`$Å) corresponding to each of the three Mg II absorbers are also present, as is C II\] emission, which is unusually strong relative to the other emission lines. There is also an intervening Mg II + Fe II absorption system at $`z=1.4240`$.

In 2000 January, we obtained 36 minutes of spectropolarimetry of J0738+2750, again using LRIS. These data show that this quasar highly polarized in the optical, ranging from 5% at Mg II to more than 9% at C IV (Figure 1).

In 2000 April, we obtained $`J`$ and $`K^{}`$ band images of J0738+2750 (Figure 2) in photometric conditions using the Near Infrared Imaging Camera (NIRC, Matthews & Soifer, 1994) at Keck Observatory. The 9 point dither pattern totaled 270s of integration time. Although the seeing was $`0\stackrel{}{\mathrm{.}}4`$, instrument rotator problems limited the resolution to roughly twice that. At this level, J0738+2750 is unresolved, but 1$`\stackrel{}{\mathrm{.}}`$8 away is a faint galaxy which is perhaps the source of the intervening absorption lines.

### 2.2 FIRST J0134-0931

J0134-0931 is distinguished by being both a strong radio source (900 mJy at 20 cm in the FIRST survey) and a very bright infrared object, with 2MASS $`K_s=13.55`$. It is identified in NED as a quasar, but no redshift is given. The original Veron-Cetty & Veron catalog listed objects as quasars if they were stellar optical identifications of radio sources, without requiring spectral confirmation. The optical “identification” of J0134-0931 is found in Bolton, Shimmens, & Wall (1975), the seventh part of the Parkes catalog, where finding charts for optical counterpart candidates are presented for 122 radio sources. For 121 of these, the photographic finding charts show an obvious optical source, but for PKS0132-097, the tick marks enclose blank sky. Thus, this quasar, “discovered” nearly thirty years ago, not only had no redshift, but also had no optical identification.

In 2000 August, we obtained an infrared spectrum of J0134-0931 at Lick Observatory using the Gemini IR imaging spectrograph on the Shane 3m telescope. The spectrum (Figure 3) covers windows in $`J,H`$, and $`K`$, with resolution varying from 30Å in $`J`$ to 120Å in $`K`$. A single broad emission feature is seen at a wavelength of $`2.109\mu `$, which we ascribed to H$`\alpha `$ at $`z=2.21`$. The observed FWHM of this line is 280Å, more than twice the instrumental resolution of 120Å. This identification was confirmed by an optical spectrum obtained with the Andalucia Faint Object Spectrograph Camera (ALFOSC) on the Nordic Optical Telescope (NOT) at La Palma on 2000 October 30 and 31. The observations consisted of two 1800s exposures covering the 4000-9000Å region, and a single 1800s exposure with a different grism to extend the wavelength coverage redwards to $`1\mu `$. Both sets of observations were made with a 1$`\stackrel{}{\mathrm{.}}`$2 slit at a PA of 125° at an airmass of $`1.25`$. The seeing was 0$`\stackrel{}{\mathrm{.}}`$9 on both nights and the resolution was 15Å for both spectra. The optical spectrum clearly shows emission lines of C III\] and Mg II at a redshift of $`z=2.216`$ (Figure 3); C IV is weakly detected.

Images of J0134-0931 were obtained with NIRC in $`J`$ and $`K^{}`$ in 2000 September, totaling 270s of integration each. Conditions were photometric, the seeing at $`2\mu `$ was 0$`\stackrel{}{\mathrm{.}}`$37, and the instrument rotator problem (which compromised the NIRC observation of J0738+2750) had been fixed. The data were reduced using the dimsum package in iraf up to the point of sky subtraction, after which the dithered exposures were subsampled with a spline interpolation by a factor of 3.14, then shifted and combined. The $`K^{}`$ image (Figure 4) clearly resolves two components, the brighter component (A) being extended along one axis in both $`J`$ and $`K^{}`$ bands. daophot/iraf was used to construct a point spread function (PSF) from a star near the edge of the image. Fitting and subtracting the PSF shows that component D is consistent with a point source while A leaves large residuals. (For consistency, we have retroactively adopted the nomenclature of Winn et al. 2001a where the components are ranked by radio flux; see also below.) The centroids of the two objects are 0$`\stackrel{}{\mathrm{.}}`$635 apart.

A 110s observation of J0134-0931 made on 1992 December 31 with the Very Large Array (VLA) in the A-configuration at 8.4 GHz (3.6cm) was recovered from the NRAO archive. The data were calibrated using observations of 0141-094 and 3C286 with the aips software package. The resulting map (Figure 4) has a resolution of 0$`\stackrel{}{\mathrm{.}}`$3 and is very similar to the NIRC image, showing two components, the brighter being resolved in one axis at the same position angle as in the infrared. Using aips imfit to fit elliptical gaussians to components A and D yields total fluxes of 518 and 69.0 mJy, respectively, separated by 0$`\stackrel{}{\mathrm{.}}`$660. See the accompanying paper by Winn et al. (2001a) for an in-depth discussion of the radio properties of J0134-0931.

## 3 Analysis and Discussion

### 3.1 Lensing of FIRST J0134-0931

The apparent extremely large luminosity of J0134-0931 initially led us to suspect that gravitational lensing was at work. Adopting H = 70 $`\mathrm{km}\mathrm{s}^1\mathrm{Mpc}^1`$ and $`\mathrm{\Omega }=0.3`$, the redshift of J0134-0931 implies that $`M_R=29.6`$ even before dereddening. In the absence of lensing, it would be one of the most luminous objects in the Universe. The morphological similarity of the NIRC K’-band image and the VLA 3.6cm map virtually confirms that gravitational lensing is at work.

Early in our analysis of J0134-0931, we became aware of the independent work of Winn et al. (2001a) showing that J0134-0931 is a 5-component radio source, which they also interpreted as due to lensing. To explore the lensing nature of this object further and to compare the infrared and radio morphologies, we deconvolved our NIRC $`K^{}`$-band image of J0134-0931 using a variety of techniques. All produced qualitatively similar results; here we discuss those from the maximum entropy task mem in iraf. The deconvolved image is shown in Figure 5 as greyscale, smoothed to reduce the pixelation, and has an effective resolution of $`0\stackrel{}{\mathrm{.}}1`$ (2 pixels). The deconvolution breaks component A into two peaks, A and B (marked by crosses in Figure 5), perhaps with some associated extended structure at lower surface brightness. Component D is consistent with a point source in our $`K^{}`$ image. A fainter and much less certain source, E, lies to the northeast, plus a hint of excess flux remaining between components A and D.

We next used the difmap package (Shepherd 1997) to map and fit models to the archival VLA data. A check of the NASA Extragalactic Database (NED) shows that J0134-0931 is a GigaHertz-peaked spectrum (GPS) radio source, and therefore we expect the dominant emission regions to have a small size compared to the VLA beam (O’Dea, Baum & Stanghellini 1991), so we fit models consisting only of point sources to the data. Initially we used four point sources: three to account for the resolved brighter component, plus a fourth for component D. A fifth source, C, just to the SE of the brightest component (A) was required to reduce the otherwise large residuals and to produce a reasonable fit to the high S/N data. These five sources account for 96% of the flux and there is no evidence for further discrete components in the residual map, to a limit of $`3`$mJy ($`0.4\%`$). The resulting model is shown in Figure 5, convolved with a $`0\stackrel{}{\mathrm{.}}1`$ restoring beam to match approximately the resolution of the deconvolved NIRC image; the position of C is indicated by a black dot. The four components A, B, C, and E have fluxes of 346, 84, 79, and 20 mJy respectively, while D is 65 mJy. These ratios are roughly 100 : 24 : 23 : 19 : 5.8 (A through E). The radio positions and flux ratios are consistent with the more detailed, higher resolution results of Winn et al. (2001a).

The radio and IR images in Figure 5 have been placed on the same scale and registered using component D. There is good positional agreement for components A and B; the NIRC data suggest an object consistent with E, and at still lower significance there is a hint of another component roughly midway between A and D. Better signal-to-noise and resolution are needed to test the reality of these fainter components.

Fitting PSFs at the locations of the five radio components in the original $`K^{}`$ image with daophot/iraf greatly reduces the residuals over the single PSF A-component case, and significantly improves the fit over those with just two or even three components. The relative fluxes A:B:C:D:E are, roughly, 100 : 90 : 10 : 25 : 5. Using the cplucy deconvolution task iraf, we arrive at very similar flux ratios for the 5 component case, 100 : 90 : 14 : 26 : 6. Given the limited spatial resolution and depth of the $`K^{}`$ data, the results of fitting five components is evidence only for a qualitative consistency between the radio and infrared images.

The overall similarity of the $`K^{}`$-band and 3.6cm images leads us to conclude that J0134-0931 is gravitationally lensed, but the exact nature of the lensing is unclear. One possibility is a quadruple image, the 4 components being A, B, D, and E, though the latter is not unambiguously detected in the NIRC images. Component C, clearly detected in the radio and perhaps marginally needed to account for the 2$`\mu `$ flux, is difficult to interpret, but is perhaps structure in the quasar radio source and aligned optical emission. The observed mismatch between the radio and infrared images can be ascribed to insufficient resolution and signal-to-noise of the $`K`$-band data, real optical/radio morphology differences among the components, or even variability of the radio source.

One obvious discrepancy between the radio and infrared is the relative brightness of A and B; though comparable at 2$`\mu `$, there is a factor of 4 difference at 3.6cm. In support of the $`K^{}`$ result, similar analysis with cplucy and daophot of the somewhat lower resolution (0$`\stackrel{}{\mathrm{.}}`$5) NIRC $`J`$-band image finds that B is at least 80% as bright as A. At the same time, the flux ratio of the sum of the close components (A, B, C, E) to component D is remarkably similar at 3.6cm (8.1) and $`2\mu `$ (8.0) especially given the brightness differences seen among the four closest components. In the $`J`$-band image, we find the A/D brightness ratio to be much greater, $`12`$. At the redshift of J0134-0931, the observed $`J`$-band is rest frame near-UV, so the change in color between $`J`$ and $`K^{}`$ of the two components implies significant differential reddening, or possibly microlensing effects, or both.

The reader is referred to Winn et al. (2001a) for an in-depth multi-frequency, high resolution radio analysis of the gravitational lensing of J0134-0931, including a more in-depth discussion of the lensing model possibilities.

### 3.2 Constraining the Reddening

From the flux calibrated LRIS spectrum of J0738+2750, we obtain $`B=23.8`$; combining with the 2MASS data yields a relatively red $`BK8.5`$. From our composite optical/IR spectrum of J0134-0931, we measure $`RK7.1`$ and a lower limit $`BK11`$ – there are no detected counts in the $`B`$ passband. The extreme red color of J0134-0931 is confirmed by the broad band photometry of Winn et al. (2001a). The foreground Galactic extinctions (Schlegel, Finkbeiner, & Davis 1998) are small in both cases (Table 1). These colors are approximate given the uncertainties of the spectrophotometric calibration, but the extremely red observed spectral energy distributions of these objects are beyond question. A critical issue is whether the redness of these unusual objects is due to environmental effects local to the quasar or to intervening extinction somewhere along our line of sight.

The strong absorption features in the spectrum of J0738+2750 at the same redshift as the emission lines argue strongly that in this particular case, the reddening arises locally to the quasar. The intervening absorption features are not particularly strong; many quasars with similar intervening systems are not noticeably reddened (White et al. 2000). The strong polarization (Figure 1), indicative of large amounts of local scattering, is also strong evidence that reddening by dust is responsible for the atypical spectral energy distribution of this object. Sprayberry & Foltz (1992) have found that BAL quasars are intrinsically redder than non-BAL quasars, so even the modest Mg II BAL (Figure 1) is consistent with local reddening in J0738+2750.

Determining the origin of the redness of J0134-0931 is more difficult. There are no prominent absorption lines in the optical spectrum and the gravitational lens interpretation raises the real possibility of intervening reddening and extinction. Dusty lenses have been debated as the source of the redness in lensed quasars (Malhotra, Rhoads, & Turner 1997; Kochanek et al. 2000).

We have attempted to constrain the redshift of the dust using simple least squares minimization and various popular extinction laws to redden the composite quasar template spectrum of Brotherton et al. (2001) to match the observed spectra of J0738+2750 and J0134-0931. The standard Milky Way reddening curve fails because of the 2175Å silicate “bump,” which does not appear in either source. The starburst reddening law of Calzetti et al. (1994) can produce a red quasar spectrum that matched the targets, but could not simultaneously fit the 2MASS photometry points, regardless of the assumed redshift for the dust. Only the SMC extinction curve (Pei 1992) could produce results approximating the overall spectral energy distributions of J0738+2750 and J0134-0931, though still not with complete success.

Figure 6 compares J0738+2750 with the result of reddening the composite spectrum by $`A_V=1.78`$, assuming the reddening occurs in the quasar frame. The 2MASS photometry points were not used to constrain the fit because of the uncertainty of the scaling between the slit spectroscopy flux calibration and the IR aperture photometry, which we estimate to be 10-30%. Given the uncertainties of applying the SMC reddening in this environment, the fit is reasonably good over the range covered by the Keck spectrum, and fits the 2MASS points within the overall scaling uncertainty. There is a continuum slope mismatch at longer wavelengths, perhaps because of a real difference between the intrinsic unreddened continuum of J0738+2750 and the quasar composite. The observed turndown is a general characteristic of a reddened power law spectral energy distribution (Francis, Whiting, & Webster 2000). Adjusting the redshift of the extinction to the intervening absorber system at 1.424 leads to a slight improvement in the fit over the region covered by the LRIS spectrum, but the fit is the IR is significantly worse. There is evidence for excess light in J0738+2750 compared to the reddened quasar spectrum at short wavelengths ($`4500`$Å), which is probably scattered quasar light, though a contribution from young stars in the host galaxy cannot be ruled out. Based on the high polarization and the overall consistency of the reddening fits, we conclude that J0738+2750 is reddened by dust local to the quasar.

Figure 7 shows the observed optical-IR spectrum of J0134-0931, with the 2MASS and $`V`$ band photometry (Winn et al. 2001a) overplotted. We have scaled the photometry points by a factor of 0.7 by eye to bring them into agreement with the spectrum; the overall agreement confirms that the two spectral regions are scaled correctly. The $`K`$-band point drops to the continuum level of the spectrum if corrected for the presence of the strong H$`\alpha `$ line. Two reddened versions of the composite spectrum are also overplotted. The solid line is the composite reddened by $`A_V=2.16`$ with dust local to the quasar. While the overall shape of the spectrum is reproduced, the fit does not account for the flux in the $`J`$-band, and the slope of the continuum is not reproduced for wavelengths redward of $`1.7\mu `$. The dotted line spectrum shows the result of placing the dust at $`z=0.5`$, where the best fit using the SMC law yields $`A_V=4.51`$. Moving the dust to lower redshift results in a slightly improved fit in the IR and perhaps marginally better fit in the optical, but this is not compelling, given that the same is true for J0738+2750 where the polarization points conclusively to dust in the quasar environment. Lacking additional evidence, such as polarization measurements or absorption features in the spectrum, we conclude that our present data are consistent with dust reddening of J0134-0931, but the redshift of the dust is unconstrained by the modeling.

The existing circumstantial evidence is equally ambiguous as to the location of the reddening of J0134-0931. GPS sources like J0134-0931 frequently occur in systems obscured by large amounts of gas and dust (O’Dea et al. 1996) and where the hosts are often morphologically “disturbed”, perhaps mergers or interacting galaxies (see review by O’Dea 1998). A significant amount of dust associated with the interaction could account for the extreme red energy distribution of J0134-0931. If J0134-0931 is a merger or interacting system with large amounts of dust, then the difficulty in consistently interpreting its IR and radio morphology (see also Winn et al. 2001a) may not be surprising. The differential reddening that we find in J0134-0931, however, is highly suggestive of a dusty lens, though microlensing, which may be needed to explain at least some of the details, cannot be ruled out. This object is slated for imaging during Cycle 10 of the Hubble Space Telescope (Falco et al. GO9133); the higher resolution optical data may resolve the situation. Spectropolarimetry would also help determine the whereabouts of the dust. It is, of course, possible that both the host and the lens are dusty.

The differences between the reddened composite quasar and the observed red quasars can be ascribed to a multitude of factors. Strong iron emission can possibly account for much of the difference in the $`J`$ band. The turnover and slope mismatch is perhaps due to intrinsic differences between the continuum slopes. There may be host galaxy contributions with different levels of reddening than the quasars, and the extinction laws are almost certainly different from the SMC. An infrared spectrum of J0738+2750 and a higher S/N infrared spectrum for J0134-0931 documenting H$`\beta `$ will permit detailed modeling, as was done by Lawrence et al. (1995a) for the red lensed quasar MG 0414+0534, and may help clarify these issues. Determining the optical colors of the individual components, which will be possible with the HST images, will also aid in unraveling the nature of J0134-0931.

To conclude, our data for J0738+2750 place the source of extinction firmly in the host galaxy. Our results are somewhat less certain in the case of J0134-0931. The lack of strong absorption features in its spectrum suggests that if the lens is dusty, then it must be at a low enough redshift to place telltale absorption features far enough into the blue that they are undetected in our spectrum. With the presently available information, we cannot pin down the redshift of the dust for J0134-0931.

## 4 Implications for the Red Quasar Population

How numerous are dust-reddened objects such as J0134-0931 and J0738+2750? Such unusually red quasars suffer so much extinction in their restframe ultraviolet that they are rendered practically invisible even at moderate redshifts and are potentially severely underestimated in optically-selected samples. Establishing the size of this red population is of paramount importance to a full understanding of the general quasar phenomenon and to the interpretation of quasar gravitational lensing statistics.

Although the very red spectral energy distributions of J0134-0931 and J0738+2750 are unusual compared to the large majority of optically-selected quasars, such red objects are much more common among radio-selected samples of both unlensed (Webster et al. 1995; Francis et al. 2000) and lensed quasars (Malhotra et al. 1997). Using matched populations of radio- and optically-selected quasars, Francis et al. (2000) demonstrate that most optically-selected quasars fall in a narrow color range, $`2>BK>3`$; roughly 50% of radio-selected quasars have similar colors, but the other half are distributed over the range $`3.5>BK>7.5`$. Malhotra et al. (1997) have shown that a similar color dichotomy exists for the known lensed quasars. Optically-discovered lensed quasars have broad band colors consistent with the general quasar population, typically $`0<RK<3`$, while radio-discovered lensed quasars span a much wider and redder color range, $`50\%`$ having $`RK>4`$, including one of the reddest extragalactic objects known, MG 0414+0534 with $`RK8`$ (Lawrence et al. 1995a).

A color of $`BK3.8`$ corresponds to an effective optical-infrared spectral index $`\alpha 1`$ (defining $`\alpha `$ in the sense that flux density $`S_\nu \nu ^\alpha `$); we hereafter adopt this our working definition of a “red quasar”.

### 4.1 Red Quasars in Unlensed Samples

To estimate the fraction of dusty red quasars in the general population requires an understanding of why the color distribution of unlensed, radio-selected quasars differs from that of the optically-selected counterparts. Benn et al. (1998), Francis et al. (2000), and Whiting et al. (2001) argue that many of the red quasars in the sample of Webster et al. (1995) have intrinsically red spectra due to optical/near-infrared synchrotron emission from the radio jets in these relatively bright, flat-spectrum radio sources, but Francis et al. (2000) conclude that dust is necessary to account for a significant fraction of red quasars, amounting to $`10\%`$ of the total population. The 3CRR sample of 173 quasars and galaxies (Laing, Riley & Longair 1983) contains a number of quasars which have colors significantly redder than the general population. As 3CRR is selected at low radio frequencies, the beamed emission from the radio jet which can produce strong optical synchrotron emission is much reduced compared to the sample of Webster et al. (1995), and thus these quasar spectra are unlikely to have significant red optical synchrotron components. The fraction of quasars significantly reddened by dust in 3CRR has been estimated by Simpson et al. (1999) as $`1550`$%, larger than the fraction deduced by Francis et al. (2000), but with small number statistics producing the large error bars.

Most optical surveys for quasars rely on some form of blue color selection criterion, so it is not surprising that red quasars suffering large extinction should be missing from optically-selected samples. It is conceivable, however, that the radio-quiet quasar population simply has, for some reason, no red objects ($`BK>3.8`$). J0738+2750, although not radio-quiet, is radio-intermediate (if the optical emission is dereddened), suggesting that this is probably not the case. Evidence that such objects may be relatively common comes from identifications of Chandra hard X-ray sources (Barger et al. 2000) which find significant numbers of lightly-reddened quasars, and one example of a “Quasar-2”, in which the broad line region is completely hidden by dust (Norman et al. 2001). Similarly, using an objective prism survey and ROSAT data, Risaliti et al. (2001) have identified quasars with anomalously low soft X-ray fluxes, indicating a significant absorbing column, and find that these quasars are significantly redder in the optical than the general population. All of these results suggest that there is a substantial population of radio-quieter red quasars, and that the intrinsic color distributions of radio-loud and radio-quiet quasars may well be similar.

### 4.2 Red Lensed Quasars

The different color distributions of optical- and radio-selected lensed quasars documented by Malhotra et al. (1997) can be explained largely as a natural consequence of the above discussion – red quasars are missing from the optically-selected samples to begin with. Two other factors enhance the numbers of red, radio-selected lensed quasars, explaining why Malhotra et al. (1997) find that the colors of radio-loud lensed quasars are even redder than those of the general radio-loud unlensed population. First, a very dusty lensing galaxy can significantly redden the quasar light. This appears to be the explanation for the very red quasar PKS1830-211. The high differential reddening (Courbin et al. 1998) between the components of PKS 1830-211 and the strong differential molecular absorption at an intervening redshift (Frye, Welch, & Broadhurst 1997; Menten et al. 1999) is near-conclusive evidence that the responsible dust is in the lensing galaxy and that the color differences are not intrinsic to the source or due to microlensing effects (Courbin et al. 1998).

The second factor contributing to the high numbers of red radio-selected lensed objects is that lensing can magnify the host galaxy contributions, invariably redder than the quasar light. Host galaxy starlight probably explains the very red colors of MG 1131+0456 and B 1938+666 (Kochanek et al. 2000). But Hubble Space Telescope NICMOS images and near-infrared spectra show that host galaxy contributions are negligible for the extremely red lensed quasar MG 0414+0534 (Lawrence et al. 1995a), which has colors comparable to J0134-0931 (see Table 1). Although Lawrence et al. (1995a) conclude from multicomponent spectral modeling that a dusty lens is responsible for the red color of MG 0414+0534, the circumstantial evidence argues that the redness arises from dust local to the quasar. First, it is a GPS source. There are also very strong low-ionization absorption features of Mg II and Fe I at the host redshift (Lawrence et al. 1995b), much like the case of J0738+2750 discussed above, as well as 21cm Hi absorption with a column consistent with the observed reddening (Moore, Carilli, & Menten 1998). In addition, the lensing galaxy seems to be a typical elliptical with a low dust content (Tonry & Kochanek 1999).

The size of the quasar population which is reddened by dust local to the source can be estimated from the statistics of radio-discovered gravitationally lensed quasars. There are now roughly 18 to 20 gravitationally lensed quasars from various radio searches, including the Jodrell Bank-VLA Astrometric Survey (JVAS, Patnaik & Narasimha 1993), the Cosmic Lens All-Sky Survey (CLASS, Phillips et al. 2001) and Winn et al. (2000; 2001b,c). Among these are the three extremely red objects PKS 1830-211 (Courbin et al. 1998), MG0414+0534 (Hewitt et al. 1992) and J0134-0931 (Winn et al. 2001a and this work). Assuming that both J0134-0931 and MG0414+0534 are reddened by dust local to the quasar, then $`10\%`$ of the radio-selected objects are intrinsically red quasars.

If, however, J0134-0931 and MG0414+0534 are, along with PKS 1830-211, reddened by their lensing galaxies, the implication is that a potentially large number of gravitationally lensed quasars exists. As only $`15\%`$ of quasars are radio-loud, such a population will be $`7`$ times as large as the radio-loud lensed quasars. As dusty lenses are likely to be lower mass, late-type galaxies, the image separations will be small and extinction in the lensing galaxy can more than counteract any amplification of the quasar light (Bartelmann & Loeb 1998). Such radio-quiet lensed objects are extremely difficult to discover at any wavelength.

### 4.3 Origin of Intrinsically Red Quasars

Two possible explanations for the existence of intrinsically dust-reddened quasars are youth and orientation. Both the GPS and BAL phenomena have been conjectured to occur early in the lives of quasars (O’Dea et al. 1996; Becker et al. 2000). The reddest quasars, exemplified by J0134-0931 and MG 0414+0534, both GPS sources, and J0738+2750, with a BAL feature, may thus be early evolutionary phases in the lives of quasars, when the AGN is first activated or is refueled. Furthermore, Baker & Hunstead (1997), in a sample of quasars selected from the Molongolo radio source catalogue found that the compact steep spectrum (CSS) quasars in their sample typically had redder than average optical spectra and higher Balmer decrements. Like GPS sources, CSS sources are thought to be young, with source evolution proceeding from the GPS through the CSS to the fully-developed FRII stage (de Vries et al. 1998).

Alternatively, within the context of “unified schemes” (Antonucci 1993), red quasars may represent objects whose quasar light is just grazing the dusty torus which hides the quasar nucleus of narrow-line AGN. There are well-studied examples from the 3CRR sample which suggest that youth and orientation are each partly responsible for the red quasar population: 3C190 is a CSS radio source in a spectacular merging host galaxy and so possibly a young quasar (Stockton & Ridgway 2001), whereas 3C22 and 3C68.1 have all the hallmarks of evolved radio sources at an angle to the line of sight roughly corresponding to the hypothesised torus opening angle of $`60`$deg.

## 5 Conclusions

If J0134-0931 and MG0414+0534 are intrinsically red, then the statistics of lensed and unlensed radio-selected red quasars imply that $`1020`$% of radio-loud quasars are significantly reddened by dust in the host galaxy. The case of J0738+2750 proves that there are at least some dust reddened quasars with radio luminosities less than the very high values typical of 3CRR and JVAS/CLASS sources. If such intrinsically red objects exist in similar proportion to the radio-loud red quasars, then a substantial population of red, radio-quiet objects awaits discovery. The relative numbers of red quasars and their redshift distribution can set limits on the relative lengths of the red phase and its possible relation to the BAL and GPS phases.

If J0134-0931 and MG0414+0534 are reddened by dust in their lensing galaxies, however, then no large population of intrinsically red quasars exists. These objects, along with PKS 1830-211, have been discovered because they are $`1`$ Jy radio sources. If they are red because of intervening material along the line of sight, then a substantial population of radio-quiet, red, gravitationally lensed systems remains undiscovered, perhaps in numbers 5-10 times as great as the radio-loud objects. Their actual numbers are critical to the interpretation of the statistics of lensed quasars, bearing on fundamental issues of cosmology and the masses and evolution of intervening galaxies.

Quasar surveys utilizing 2MASS and other IR catalogs will eventually build the statistics of the red quasar population, allowing these issues to be addressed definitively. It will be necessary to carry out much of the exploratory spectroscopy at infrared wavelengths to accurately gauge the numbers of the most extreme objects.

We thank J. Winn for sharing his radio and optical results for J0134-0931 ahead of publication and for allowing us to use his broad band photometry in Figure 7 and Table 1. He is also thanked for helpful comments on our manuscript. Some of the data presented here were obtained at the W. M. Keck Observatory, which is operated as a scientific partnership among the California Institute of Technology, the University of California and the National Aeronautics and Space Administration. The Keck Observatory was made possible by the financial support of the W.M. Keck Foundation. The FIRST Survey is supported by grants from the National Science Foundation (grant AST-98-02791), NATO, the National Geographic Society, Sun Microsystems, and Columbia University. Part of the work reported here was done at the Institute of Geophysics and Planetary Physics, under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract No. W-7405-Eng-48. The VLA is a facility of the National Radio Astronomy Observatory, operated by Associated Universities Inc., under contract with the National Science Foundation. The NOT is operated on the island of La Palma jointly by Denmark, Finland, Iceland, Norway, and Sweden, in the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofisica de Canarias. ALFOSC is owned by the Instituto de Astrofisica de Andalucia (IAA) and operated at the NOT under agreement between IAA and the NBIfAFG of the Astronomical Observatory of Copenhagen. K. Brand assisted with the NOT observations. The Two Micron All Sky Survey (2MASS) is a joint project of the University of Massachusetts and the Infrared Processing and Analysis Center/California Institute of Technology, funded by the National Aeronautics and Space Administration and the National Science Foundation (NSF). This research has made use of the NASA/IPAC Extragalactic Database (NED) which is operated by the Jet Propulsion Laboratory, California Institute of Technology, under contract with the National Aeronautics and Space Administration.

Fig. 1.– Flux-calibrated Keck LRIS spectrum of J0738+2750 showing the very red continuum. The Mg II 2800 and C IV 1549 regions have narrow line absorption at the emission line redshift and the Mg II absorption is triple with a velocity dispersion of $`500`$ $`\mathrm{km}\mathrm{s}^1`$. Fe II absorption corresponding to each of these is also present, as is a broad Mg II absorption feature extending from $`13000`$ to $`17500`$ $`\mathrm{km}\mathrm{s}^1`$ in the quasar restframe.
There is also an intervening absorber contributing narrow Mg II and Fe II lines at $`z=1.424`$ (in italics). The polarization data, also from Keck LRIS, show an increase from 4% to more than 9% between Mg II and C IV, supporting the interpretation that the unusual spectral energy distribution is due to reddening by dust. The polarization error bars show $`2\sigma `$ errors; wavelength error bars indicate the binning used to measure the polarization signal.


text:
# High-𝑇_𝑐 Superconductivity of van der Waals Condensates

## 1 Introduction

In the 1930s, at least two significant steps in the physics of condensed state were made with due account of the reality of localized states. This is the concept of the polarons and the explanation of the van der Waals forces in molecular crystals (MC), which involved considering the electron in this case as a particle. Taking into account the corpuscular properties of particles and of quasi-particles is of fundamental importance for an adequate description of a system .

New information on the properties of MC subjected to extreme conditions suggests apparently that a more adequate description of MC properties requires the inclusion of other well localized electronic states as well.

## 2 Description of the MC structure

The physical properties of MC made up of molecules (atoms) with filled electronic shells are usually described by band theory. The equilibrium distances $`a_W`$ in MC are close to twice the radii of the excited state orbitals $`r_1`$. They are, however, several times larger than the double ground-state orbital radii. For instance, in the xenon condensate $`aW/2r_1=2.2`$ Å, whereas $`r_0=0.6`$ Å. In condensates of atoms with unfilled electronic shells (fi, metals) $`a_F/2r_0`$. Both the binding energies and the electrical conductivity of the MC are extremely small.

Polaron crystals can exist, besides the band, in the semiclassical regime too (the small polarons). In this case, the locality is originates from electron interactions with the ”heavy” medium. A similar phenomenon can be conceived to exist in MC too, if one takes into account the locality of the pair excitation of neughboring molecules M (atoms A) and the attendant formation of the virtual molecules M$`{}_{}{}^{}{}_{2}{}^{}`$ (or A$`{}_{}{}^{}{}_{2}{}^{}`$). At low concentrations, the electron pairs binding each such heavy double-center molecule may behave semiclassically, as the polaron electron does.

In 1938, F. London suggested that superconductivity might be associated with the Bose–Einstein condensation in systems where fermions could be replaced by bosons . In 1946, Ogg, drawing on , prepared from metal-ammonia solutions a substance ”…metastable in the ”forbidden” concentration region, which is, thus, characterized by Bose–Einstein condensation of trapped electron pairs” .

A feeling of the band theory being inadequate to a description of the MC properties in unusual, extreme physical conditions has appeared in 1989, when high-precision measurements of the optical properties of xenon were performed at pressures up to 2 Mbar, and their interpretation in terms of band theory was attempted . By that time, experimental studies of the interaction of the metal–insulator- and insulator–insulator-type in atomic-scale zeolite channels had been carried out, and scenarios of local mechanisms of wetting, adsorption, and catalysis were developed . This permitted one to describe the pressure-induced MC metallization as resulting not from band overlap but rather from overcoming the percolation threshold (the formation of an infinite new-phase cluster) in a ”gas” of localized and independent charges at lattice sites with increasing charge concentration .

The model of the MC based on the concept of well localized pair excitations is actually simple \[6-10\]. The Xenon crystal, for instance (a lattice of Xe atoms at van der Waals distances $`a_W4.4`$ Å), is considered as a mixture (in the classical sense) of atoms in the ground and excited states. At each instant of time, $``$80% of atoms are in the ground state ($`r_0=`$ 0.6 Å) and are slowly attracted to one another by the van der Waals forces. The remaining 20% of atoms are maintained in excited state by random pair interactions ($`r_1=2.2`$ Å) and form noninteracting, covalently bound virtual molecules Xe$`{}_{}{}^{}{}_{2}{}^{}`$ scattered over the lattice (an analog of Cs2 molecules with participation of two $`6s`$ electrons). It is these molecules that determine the equilibrium lattice parameter $`a_W4.4`$ Å. Virtual Xe$`{}_{}{}^{}{}_{2}{}^{}`$ molecules were experimentally detected in optical measurements in 1975 in studies of Cs and Xe mixtures . In normal conditions, the concentration of the Xe$`{}_{}{}^{}{}_{2}{}^{}`$ molecules is small, their separation $`R>>a_W`$, they form a disordered system and do not interact with one another in the way that could give rise to a real electronic band. Compression increases the concentration of the Xe$`{}_{}{}^{}{}_{2}{}^{}`$ molecules having two paired $`s`$-electrons. Such double-center bosons exist, similar to Cooper pairs, due to interaction with the heavy atomic-core lattice. Compression increases not only the concentration of the Xe$`{}_{}{}^{}{}_{2}{}^{}`$ molecules, but the degree of their ordering as well, because they occupy regular lattice sites. The conditions in this nonequilibrium concentration region of electronic molecular pairs may become favorable for their Bose condensation before the system transforms to a Fermi metal. Thus, van der Waals MC ($`a=a_W`$, molecules or atoms with filled electronic shells) and Fermi systems ($`a=a_F`$, atoms with nonfilled electronic shells) may be separated by a region of Bose superconductors ($`a=a_B`$). In other words, $`a_W2r_1>a_B>a_F2r_0`$ . The Xe$`{}_{}{}^{}{}_{2}{}^{}`$ binding energies $`Q^{}=kT_c>>q_W`$, which is the binding energy of the MC lattice. In the case of Xe, these are $``$0.5 and 0.13 eV, respectively.

For a large number of MC, $`q_W<`$ 40 kJ/mol, and for metals, $`q_F>60`$ kJ/mol . The binding energy of metallized (and superconducting? ) Xenon, $`q_B50`$ kJ/mol $`Q^{}=kT_c`$ 0.5 eV. If we relate this energy with the superconducting state, this superconductivity is superhigh-temperature ($`T_c`$ 5000 K). The conclusion of the existence between the insulators and metals of a region of superconductors was reached also in . The attempt made in 2000 to reveal the Xenon superconductivity has not met with success, because one could not reach the region of reliable metallization .

## 3 Experiments

There are more than one method to keep a system in the ”forbidden” concentration region. Among them are, for instance, methods involving chemical interactions, freezing of solutions , or making use of adsorption forces in (Metal)(Nonmetal)X-type ”sorption compounds” . We used for the preparation of such nanocomposites the well-known techniques involving metal evaporation in a gaseous atmosphere. There are presently no known stable (Metal)(Nonmetal)X-type compounds ($`X>1`$). A simple way to investigate the physical properties of such compounds lies in probing (Metal)(Nonmetal)X clusters before they disintegrate on the substrate. This method was employed to measure the CaXe cluster optical-bond energy ($``$0.2 eV) . The bond energies of PdXe and PtXe were calculated to be 0.42 and 1.0 eV, respectively . The adsorption energy of Xe atoms on Pd surface was found experimentally to be close to 0.3–0.4 eV .

To separate diamagnetic clusters and their aggregates prepared by this method, they were passed through a nonuniform magnetic field before they disintegrated in collision with the substrate, and collected in magnetic funnels. A compact black cloud of diamagnetic particles was suspended in a magnetic funnel (levitation in a magnetic field gradient of about 100 G/cm at 300 K). A detailed description of these experiments is being presently prepared for publication.

The properties of metallized van der Waals condensates may thus far be a manifestation of superconductivity with $`T_C>`$ 300 K.

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