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# Topologically coupled energy bands in molecules

## 1  Introduction

Molecular spectra of small molecules possess thousands of energy levels which are known with high precision and characterize the dynamical behavior of nuclei and electrons in very fine details. Thus a qualitative approach may be useful in front of the huge complexity of the spectrum . Due to symmetries of different origins, the energy levels are often regrouped together in multiplets with quasi-degeneracies, forming so called energy bands. In terms of dynamics, the fine structure of the bands reflects a slow motion, whereas the coarser repartition of different energy bands is related to a faster motion. These two motions can be strongly coupled together. Several typical molecular examples can be suggested to illustrate the presence of such a band structure and the evolution of this band structure with the variation of external parameters.

i) Vibrational structure of different electronic states. The existence of a fine vibrational structure associated with different electronic states is the standard consequence of the Born-Oppenheimer (adiabatic) separation of electronic and nuclear variables in molecules based on the smallness of the ratio $`(m_e/M_n)^{1/4}1/10`$ (here $`m_e`$ and $`M_n`$ are the electron mass and the typical mass of nuclei) .

ii) Rotational structure of different vibrational states. The rotational excitations are typically smaller than the vibrational ones. The quantum spectrum has a fine rotational band structure associated with a more crude vibrational structure. The absolute value $`J`$ of the angular momentum is a strict integral of motion for an isolated molecule, and can be used as a natural parameter to analyze the evolution of rotational bands .

iii) A more sophisticated example considered in this paper arises for systems which possess vibration modes with (quasi)-degenerate frequencies. Such a situation typically takes place in problems with symmetry. The description of the degenerate vibrations in the harmonic oscillator approximation gives an energy spectrum formed by degenerated energy levels, the so called polyads. Each polyad is characterized by the total number of vibrational quanta $`N`$, it contains. In systems where these vibrational modes are coupled with electronic states, one obtains an electronic-vibrational (vibronic) band structure. A typical question is the evolution of this vibronic band structure with $`N`$  and its persistence (or reorganization) as a function of external physical parameters.

In all these previous examples, when an external parameter is varied, along with modifications of the internal structure of each isolated band, one observes more serious modifications of the global band structures . Sometimes two bands come in contact. During this contact, a certain number of levels pass from one band to the other, resulting in a redistribution of levels between bands. These qualitative phenomena reflect band structure properties which are robust under modification of parameters, except for abrupt structure changes, and suggest a topological description. One expects a characterization of each band which would give the precise number of levels it contains, and would predict the possible band change of structure under an external parameter variation. Such a characterization has been done for rotational bands in . It has been shown that an integer topological Chern index can be attributed to each individual rotational band and a generic modification of the band structures is related to the exchange of one energy level between two consecutive bands. The presence of symmetry leads to more complicated redistribution of energy levels between bands. The purpose of the present paper is to describe a new qualitative phenomenon related with the formation of topologically coupled bands.

The mathematical approach which we need to characterize these qualitative modifications is a semi-classical analysis within the Born-Oppenheimer approximation and topological analysis of vector bundles. Precise mathematical theories are developed in .

For rotational bands, the topological phenomena are quite simple due to the fact that the slow rotational motion has one degree of freedom, and takes place on a two dimensional sphere . We present now a more interesting example both from the physical and mathematical point of view, where the slow motion comes from molecular vibrations and has two degrees of freedom (a four dimensional phase space).

## 2 Semi-quantum model with $`CP^2`$ classical phase space

We first consider three vibrations with the same frequency (1:1:1 resonance) described by

$$H_{vib}=\underset{k=1,2,3}{}\frac{1}{2}\left(p_k^2+q_k^2\right)=\underset{k=1,2,3}{}\left|Z_k\right|^2,$$
(1)
where a complex notation $`Z_k=\left(q_k+ip_k\right)/\sqrt{2}`$ is used. The time evolution of a point $`Z=(Z_1,Z_2,Z_3)`$ in phase space $`^3`$ is given by a phase factor: $`Z(t)=\mathrm{exp}\left(it\right)Z(0)`$. The family of (closed) trajectories of a given energy, say $`E=1`$, forms a four dimensional phase space \[$`4=61`$(energy) $`1`$(time)\] which is a reduced phase space from the classical mechanics point of view. This space is known in mathematics as the complex projective space and noted $`P^2=P(^3)`$: a point in $`P^2`$ corresponds to a given closed trajectory of energy $`E`$ and will be noted by $`\left[Z\right]`$ in the sequel. The corresponding quantum Hamiltonian $`\widehat{H}_{vib}=_{k=1,2,3}a_k^+a_k+3/2`$ is obtained by replacing $`Z_k,\overline{Z_k}`$ by operators $`a_k,a_k^+`$ respectively. A given energy level is thus an integer $`N`$ plus $`3/2`$, and this level is degenerated with multiplicity

$$𝒩_0=\left(N+1\right)\left(N+2\right)/2.$$

The associated eigenspace $`_{polyad}=^{𝒩_0}`$ is called the polyad $`N`$, and corresponds to the classical phase space $`P^2`$ .

Let us now consider a more complicated system where the previous degenerated vibrations are coupled with additional degrees of freedom. An explicit model will be given in the next section. We first discuss physical situations in molecular physics which motivate this model.

Suppose that these additional degrees of freedom have much higher energy excitations, which can be related, for example, to electronic excitation, or to another vibrational excitation with higher frequency. Due to this higher scale of energy, it is sufficient to take into account only finite (and rather low in fact) number of quantum states of this second subsystem, called the “fast” subsystem. In the absence of quasi-degeneracies in the fast subsystem one state should be sufficient, but in the case of the presence of degeneracies or quasi-degeneracies we should naturally treat together all the quasi-degenerate quantum levels.

Such a situation takes place, for example, for the dynamic Jahn-Teller effect of type $`Ff`$ , which describes the coupling of the triply degenerate vibrational modes, with a multiplet of triply degenerate electronic states. Although in the standard treatment of Jahn-Teller effect the coupling between vibrational states from different polyads is explicitly taken into account , in the limit of weak Jahn-Teller coupling, the restriction to the effective model for an isolated polyad is quite natural . We deal with this effective model here.

Another similar and natural example is the vibrational structure of combination bands $`\nu _3+N\nu _4`$ in tetrahedral AB4 type molecules. Due to tetrahedral symmetry both vibrational modes $`\nu _3`$ and $`\nu _4`$ are triply degenerate. The $`\nu _3`$ frequency which is mainly due to A-B stretching vibrations is typically higher than the $`\nu _4`$ frequency, associated with bending. In the absence of resonance between $`\nu _3`$ and $`\nu _4`$ we can treat the combination band $`\nu _3+N\nu _4`$ as formed by three bands associated with three quantum states corresponding to one quantum excitation of triply degenerate $`\nu _3`$ mode. Each of these quantum states is associated with the sequence of vibrational polyads formed by $`\nu _4`$ overtones.

In both cases, purely vibrational and Jahn-Teller, the mathematical model can be formalized in the same way. We consider the coupling of three quantum states with vibrational polyads formed by triply (quasi)degenerate modes. We associate the three quantum states with the high-frequency motion (it is the “fast” subsystem) and vibrational polyads with low-frequency motion (it is the “slow” subsystem). To simplify the language we will speak about “fast” subsystem as electronic and about “slow” subsystem as vibrational. The general structure of this model can be described as “semi-quantum” model. The notion “semi-quantum” used in some of earlier publications  reflects the presence of two subsystems, one is treated as classical whereas another as purely quantum.

The simplest model assumes the degeneracy of electronic states and the degeneracy of vibrational states within polyads. Among the possible physically interesting corrections there are:

i) vibrational couplings and anharmonicities which result in splitting of degeneracies in vibrational polyads, but make no distinction between different electronic states;

ii) pure electronic splitting, which does not influence the internal vibrational polyad structure and can be present either (in the absence of symmetry) due to initial splitting of accidentally quasi-degenerate electronic states or produced by symmetry breaking effects like external electric or magnetic fields;

iii) vibronic coupling between electronic and vibrational states.

We will suppose that the purely vibrational coupling is not important, because it modifies only the internal structure of energy bands. Two really different limit cases are ii) and iii) above. They correspond to situations with, on one hand, purely electronic splitting being large as compared to vibronic coupling and on the other hand with the vibronic coupling being the most essential. Naturally, this last case corresponds to strictly degenerate (for example due to symmetry) electronic states.

The simultaneous presence of a pure electronic splitting and a vibronic coupling will be described by an explicit model in the next section, eq.(2). We will introduce an external parameter $`\lambda =01`$, which will relate the two extreme situations ii) and iii).

### 2.1 A matrix model

Let us describe three “electronic” states by the quantum Hilbert space $`_{elec}=^3`$. We suppose that vibronic (electronic-vibrational) coupling is sufficiently small as compared to vibrational frequency and can be taken into account only through interactions between polyads with the same polyad quantum number $`N`$ which belong to different electronic states. This means that the total Hilbert space, we are interested in, $`_{tot}=_{polyad}_{elec}`$ has dimension $`3𝒩_0`$.

The main effect of the coupling is to remove the degeneracy of the triplets of vibrational polyads. In the “semi-quantum” description of Born-Oppenheimer approximation, when the vibrational motion is treated classically, and the electronic motion is still quantum, the coupling results in a slow precession of the orbits, that is a slow motion of the representative point in $`P^2`$. We will introduce the simplest form of the coupling, in a way similar to the standard spin-orbit coupling $`𝐒𝐋`$, but now the coupling is chosen to be invariant with respect to the SU(3) symmetry group. For that purpose, we extend the SU(3) symmetry of the three-dimensional harmonic oscillator (1) to the three electronic states, supposing that the space $`_{elec}`$ is the three-dimensional fundamental representation of SU(3), and that the Hamiltonian $`\widehat{H}_1`$ below is SU(3) invariant.

In the spirit of semi-quantum approach, a classical Hamilton function is defined on phase space $`P^2`$ with values in the space of $`3\times 3`$ Hermitian matrices:

$$\left(H_1\left(\left[Z\right]\right)\right)_{i,j=1,2,3}=\overline{Z_i}Z_j/\left(\underset{k=1,2,3}{}\right|Z_k|^2)=\left(\right|ZZ\left|\right)_{i,j}.$$

The last expression shows that $`H_1\left(\left[Z\right]\right)`$ can be interpreted geometrically as a projector in $`_{elec}`$ space onto the one dimensional space, a line, defined by the value of $`\left[Z\right]`$. From this, the eigenvalues of $`H_1\left(\left[Z\right]\right)`$ are $`E_{Line}=1`$, and $`E_{Orth}=0`$ with multiplicity two. “$`Orth`$” is for the two dimensional space orthogonal to the line.

Now we consider the quantum operator $`\widehat{H}_1`$ obtained from the matrix valued function $`H_1`$ by replacing $`Z_k,\overline{Z_k}`$ by operators $`a_k,a_k^+`$ respectively. We expect that $`\widehat{H}_1`$ has two different eigenvalues close to $`E_{Line}=1`$, and $`E_{Orth}=0`$ (in the semi-classical limit $`N\mathrm{}`$). From its invariance under the SU(3) group action, the eigenspaces of $`\widehat{H}_1`$ are irreducible representations of this group with respective dimensions $`𝒩_{Line},𝒩_{Orth}`$. The eigenspaces of $`\widehat{H}_1`$ are obtained by Young tableau technics, see figure 1. The Weyl’s formula gives

$`𝒩_{Line}=\left(N+2\right)\left(N+3\right)/2,`$
$`𝒩_{Orth}=N\left(N+2\right).`$
The splitting of the whole system of $`3(N+1)(N+2)/2`$ energy levels into two bands is the result of the SU(3) symmetry of the model Hamiltonian $`\widehat{H}_1`$. We can now introduce the perturbation which breaks the SU(3) symmetry, and analyses the persistence of the two bands and the possible evolution of the band structure. In order to see qualitative modifications of the band structure, we introduce an external parameter $`\lambda `$ and construct a one-parameter family of Hamiltonians $`H_\lambda `$, $`\lambda [0,1]`$, which relates the Hamiltonian $`H_1`$ introduced above, with a Hamiltonian $`H_0`$ which does not depend on $`\left[Z\right]`$ (no vibronic coupling) but possess three non-degenerate electronic states:

$`H_\lambda \left(\left[Z\right]\right)=\left(1\lambda \right)H_0+\lambda H_1\left(\left[Z\right]\right),`$ (2)
$`\text{with }H_0=Diag(1,0,1).`$
For $`\lambda =0`$, every eigenvalue $`E=1,0,1`$ of the Hamiltonian $`\widehat{H}_0`$ has multiplicity $`𝒩_0`$. As $`\lambda `$ varies from $`0`$ to $`1`$, we get a redistribution of the energy levels from three groups of levels towards two groups, as shown on figure 2(a).

The physical interpretation of the family of Hamiltonians (2) can be done for both realizations mentioned above, the vibrational structure of the combination bands and the Jahn-Teller effect.

In the case of vibrational combination bands the $`\widehat{H}_0`$ Hamiltonian corresponds to the vibrational structure formed by overtones of triply degenerate harmonic oscillator coupled with three close but non-degenerate vibrational states with higher frequencies. The $`\widehat{H}_1`$ term introduces the interaction between low and high frequency states. It becomes leading term as soon as the splitting between high frequency states goes to zero or equivalently as soon as the coupling between low and high frequency motion becomes more important than the high frequency splitting. This means, for example, that the formal parameter $`\lambda `$ in Eq. (2) can be associated with the polyad quantum number $`N`$ which is naturally responsible for the strength of the interaction between slow and fast subsystems.

For the Jahn-Teller $`Ff`$ problem the Hamiltonian $`\widehat{H}_1`$ appears in a natural way as a diagonal in polyad quantum number effective operator. At the same time the $`\widehat{H}_0`$ limit formally corresponds to the absence of the Jahn-Teller effect and even to the absence of the three-fold degeneracy which is the origin of the Jahn-Teller interactions. To give again a physical significance to the family of Hamiltonians (2), one should introduce the reason of the splitting of electronic states. This can be formally done by adding some external magnetic field. In such a case, to approach the $`\widehat{H}_0`$ limit, the splitting caused by magnetic field should become larger than the splitting of vibrational polyads caused by pseudo Jahn-Teller interactions, i.e. by vibronic interactions between different non-degenerate electronic states. Similar effect can be produced by any symmetry breaking effect whose influence is much more important on electronic subsystem than on vibrations.

### 2.2  Symmetry analysis of band decompositions

From the point of view of the Jahn-Teller dynamic effect the most interesting prediction of our topological analysis is the splitting of the whole multiplet of $`3(N+1)(N+2)/2`$ vibronic states into two groups which we will interpret later as an elementary band “Line” and a topologically coupled band “Orth.”, both with non trivial topological Chern class. From the point of view of practical applications of this statement to concrete molecules, the simple number of states is clearly an insufficient information in order to interpret the observed energy level pattern formed by two different bands. A much more detailed and useful description of two bands can be done by indicating the symmetry of all levels forming each band. In the case of high symmetry molecules this information significantly reduces possible misinterpretation of the band structures in concrete examples. This is why, before going to more general topological characterization, we look now at the problem of the decomposition of the whole set of energy levels into different bands, from the point of view of different symmetry groups.

The highest symmetry is the SU(3) symmetry which is the dynamic symmetry group of the 3-D isotropic harmonic oscillator (1). The actual invariance group of the concrete molecular problem is a finite point symmetry group $`G`$ (tetrahedral $`G=T_d`$ or octahedral $`G=O_h`$ for examples mentioned in this paper). The very convenient approximate intermediate symmetry group O(3) is quite useful to give additional label for groups of levels. The classification based on the chain of group SU(3)$`O(3)G`$ enables one to verify the presence of groups of levels which can be interpreted as bands.

In the case of $`F_2f_2`$ Jahn-Teller effect (the coupling of triply degenerate electronic state of $`F_2`$ symmetry with vibrational polyads formed by triply degenerate vibrations of the same symmetry for molecule with $`T_d`$ symmetry group) the splitting into two bands associated with two irreducible representations of SU(3) dynamical symmetry group is followed by further decomposition into irreducible representations of O(3) and $`T_d`$ groups. For low vibrational polyads this decomposition is given in Table 1 through the decomposition of each band into irreducible representations of the symmetry group $`T_d`$ and intermediate O(3) symmetry group.

The decomposition into two bands with $`(N+2)(N+3)/2`$ and $`N(N+2)`$ energy levels is imposed by the approximate dynamical SU(3) symmetry which becomes an exact symmetry for the Hamiltonian (2) in the limit $`\lambda =1`$. The important point now is the justification of the persistence of this decomposition found in the absence of SU(3) symmetry, on the basis of topological arguments.

## 3 Topological interpretation

We now proceed to the interpretation of the redistribution phenomenon observed in figure 2(a) within the Born-Oppenheimer approximation using the semi-quantum model. The matrix $`H_\lambda \left(\left[Z\right]\right)`$ has three eigenvalues $`E_1(\lambda ,\left[Z\right])E_2(\lambda ,\left[Z\right])E_3(\lambda ,\left[Z\right])`$ forming three bands when $`[Z]P^2`$ varies, see figure 2(b). The vibrational motion is now treated classically, and so the fine structure of figure 2(a) (due to quantization of the vibrations), has been replaced by a continuous distribution of energies. Degeneracies between consecutive bands occur for certain values of $`(\lambda ,\left[Z\right])`$. Between bands 2 and 3, there is a degeneracy surface in the range $`1/2<\lambda <2/3`$ 111 For a general family of Hermitian matrices, degeneracies occur with three external parameters; this is the Wigner-Von Neumann theorem, see , §79. Here, with the five external parameters $`(\lambda ,\left[Z\right])`$, degeneracies are expected to hold on two-dimensional surfaces. The degeneracy surface between bands 2 and 3 is a homologically non trivial sphere $`S^2`$ in $`\times P^2`$.  . For a fixed value of $`\lambda `$, the associated eigenspaces of the eigenvalues $`E_1,E_2,E_3`$ also depend on $`\left[Z\right]`$ and therefore define vector bundles222A vector bundle $`F`$ over a space $`P`$ is a family of vector space $`F(p)`$ which depend continuously on a parameter $`pP`$. In the Born-Oppenheimer approximation, vector bundles appear naturally: the vector space is spanned by the stationary state(s) of the fast motion, which depends on the slow classical state $`pP`$ in phase space. The topology of a vector bundle reflects the twists among the space $`F(p)`$ as $`p`$ is varied. A vector bundle with no topology (no twist) is called trivial.  over $`P^2`$. The rank $`r`$ of the bundle is the dimension of these eigenspaces.

The topology of a general vector bundle $`F`$ over $`P^2`$ is characterized by its rank $`r`$ and a polynomial $`C(F)=1+Ax+Bx^2`$, called the total Chern class, with integer coefficients $`A,B`$, see  p.300. A rank $`r=1`$ bundle has necessarily $`B=0`$. The Chern class of the sum $`VV^{}`$ of two vector bundles is the product of polynomials $`C(VV^{})=C(V)C(V^{})`$, keeping only terms of degree not greater than 2.

For $`\lambda <1/2`$, on figure 2(b), there are three distinct bands, and so three associated vector bundles of rank $`r=1`$, noted $`T_1,T_2,T_3`$. These bundles are trivial in the sense that for $`\lambda =0`$ the eigenspaces do not depend on $`\left[Z\right]`$, and by continuity the topology is also trivial for any $`\lambda <1/2`$. The Chern classes are $`C(T_i)=1`$, with $`A=B=0`$.

For $`1/2<\lambda <2/3`$, there are degeneracy surfaces, and the three previous bundles $`T_1,T_2,T_3`$ “interact” together and form a vector bundle $`T=T_1T_2T_3`$ of rank 3. This is exactly the vector space $`_{elec}=^3`$ which does not depend on $`\left[Z\right]`$, so $`T`$ is also trivial, this confirms that $`C(T)=1`$.

For $`2/3<\lambda <1`$, the previous bundle $`T`$ decomposes into two bundles $`T=V_{Line}V_{Orth}`$. The upper energy band corresponds to a rank 1 vector bundle $`V_{Line}`$. By continuity, its topology can be computed at $`\lambda =1`$, and corresponds to the well known non trivial canonical bundle over $`P^2`$ with $`C(V_{Line})=1+x`$, see . The lower band corresponds to the orthogonal bundle $`V_{Orth}`$. This is a non trivial bundle of rank $`r=2`$, with $`C(V_{Orth})=1x+x^2`$, because $`1=C\left(T\right)=C(V_{Line})C(V_{Orth})`$. The vector bundle $`V_{Orth}`$ cannot be decomposed into two rank 1 bundles just because its Chern class can not be factorized, $`1x+x^2(1+Ax)\left(1+A^{}x\right)`$ with integers $`A,A^{}`$. Therefore we obtain that $`V_{Orth}`$ is composed of *two bands which are topologically coupled*: a continuous perturbation cannot create a gap in it. To be decoupled, they would need a topological interaction with an external third band. This interesting phenomenon seems to be new in molecular physics.

### 3.1  Number of energy levels in band and index theorem

The relation between the topology of a vector bundle $`F`$ defined in the Born-Oppenheimer approximation, and the number of levels in the exact energy spectrum is given by the remarkable index formula of Atiyah-Singer ( p.330), which, in the case of the molecular model studied in this paper, reads as follows:

$$𝒩(F)=\left[Ch\left(F\right)Ch\left(Polyad\right)Todd\left(P^2\right)\right]_{/x^2},$$
(3)
where $`Ch(F)=r+Ax+\frac{1}{2}\left(A^22B\right)x^2`$ is the Chern character for the topology of the vector bundle $`F`$. $`Ch\left(Polyad\right)=\mathrm{exp}\left(Nx\right)`$ characterizes the quantization of the polyad space333 To be precise, $`Ch\left(Polyad\right)=\mathrm{exp}\left(Nx\right)`$ is the Chern Character of a holomorphic line bundle which enters in the geometric quantization description of the space $`_{polyad}`$. See  chap.8.  , and $`Todd\left(P^2\right)=1+\frac{3}{2}x+x^2`$ is related to the topology of the phase space $`P^2`$. To make calculation using the right hand side of the formula (3), one has to multiply the three polynomials, and keep the coefficient of the term $`x^2`$. This gives

$$𝒩(F)=\frac{r}{2}N^2+\left[\frac{3r}{2}+A\right]N+\left[r+\frac{3A}{2}+\frac{A^2}{2}B\right].$$

It is easy to check that this formula gives the values of $`𝒩_{Line}`$ and $`𝒩_{Orth}`$ computed before. The Young tableau machinery was possible at $`\lambda =1`$ thanks to a special symmetry. Here the index formula with its topological nature is much more general and is valid for any values of $`\lambda `$. The topology modification is related to the level exchange: in the interval $`1/2<\lambda <2/3`$ there is a transfer of $`\mathrm{\Delta }N=𝒩_{Line}𝒩_0=N+2`$ levels to the upper group, through the degeneracy surface444The value $`\mathrm{\Delta }N=\left(N+1\right)+1`$ can be interpreted as $`\left(N+1\right)`$ quantized states of the degeneracy sphere plus an extra level due to the topology of the degeneracy bundle. .

It is useful to note here that the number of quantum states for any band defined in the classical limit over $`P^2`$ is a quadratic function of the polyad quantum number $`N`$. The coefficients of this quadratic polynomial give information about the total Chern class and therefore the topology of the fiber bundle. In the completely classical model, when both slow and fast dynamical variables are treated through classical mechanics, a similar relation between the volume of the reduced classical phase space and Chern classes was established by Duistermaat and Heckman .

In comparison with the ro-vibrational model described on a $`S^2`$ phase space of dimension $`2`$ , this model is much more rich due to the dimension $`4`$ of the phase space $`P^2`$. The new phenomenon consists in a formation of the degeneracy surface together with the transition of a whole group of levels, instead of formation of isolated degeneracy points with transition of one level through each of them, for the case of $`S^2`$ phase space. The band topology is described by two integers (first and second Chern classes) which play the role of the topological quantum numbers for energy bands. Topologically coupled energy bands (i.e. non decomposable vector bundles), appear for problems with four-dimensional $`P^2`$ phase space, whereas for $`S^2`$ phase space one needs only a single Chern index to characterize the coupling with fast quantum subsystem, and consequently every elementary band has rank 1.

It should be noted that the coupling of a slow classical subsystem with at least three electronic quantum states is a necessary condition to see the formation of topologically non trivial bands from initially isolated trivial bands. In the above model, two isolated trivial bands can not be transformed into non-trivial bands for topological reasons . This is just because the Chern class of a trivial rank 2 bundle over $`P^2`$ is $`C(T)=1`$, and the decomposition into two rank one bundles $`T=F_1F_2`$ gives the factorization $`C(^2)=1=(1+A_1x)(1+A_2x)`$ which implies that $`A_1=A_2=0`$, and that $`F_1`$ and $`F_2`$ are trivial bundles. This constraint does not exist in the case of vector bundles over sphere $`S_2`$, where the Chern class is just a degree one polynomials (one just has then $`A_1=A_2`$).

This precedent remark does not mean that two isolated trivial bands cannot become coupled due to vibronic interaction: the formation of degeneracy surfaces between two bands is naturally possible.

## 4  Conclusions

The model presented in this paper can be adapted to different situations in molecular physics where the slow motion phase space can be $`S^2,P^2,P^3,\mathrm{}`$ and products of them, depending of the relevant degrees of freedom, which can be rotational, vibrational, or electronic. As a concrete molecular object which fits well the assumptions made by the present model, we can mention the ro-vibronic structure of Jahn-Teller molecule V(CO)6 . This concrete example needs a slight extension to the model with a $`P^2\times S^2`$ slow phase space coupled with three quantum states, and is especially interesting for further analysis.

Our approach can also be used in other areas of physics where Born-Oppenheimer approximation is relevant and where the slow subsystem can be considered as classical and coupled to several quantum states.

\>From the mathematical point of view we have shown a concrete manifestation of Atiyah-Singer’s index formula in molecular physics. This gives new field of applications to the index formula. Up to now it was mainly related to quantum chromodynamics with the topology of instantons and gluon fields, but for different reasons ( p.355). The topology of bands are also known to have an importance in solid state physics for the integer quantum Hall effect . Molecular systems supply a lot of new examples where the qualitative and quantitative predictions of Atiyah-Singer’s index formula can be unambiguously tested and verified with high accuracy experimental measurements and numerical calculations.

#### Acknowledgements

The work is supported by the EU project Mechanics and Symmetry in Europe contract #HPRN-CT-2000-00113.


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# Ratios of Elastic Scattering of Pions from {^𝟑}𝐇 and {^𝟑}𝐇𝐞

## I Background

The first nucleus to exhibit ‘real’ nuclear properties is the three-body nucleus. There are only two stable $`A=3`$ nuclei, $`{}_{}{}^{3}H`$ and $`{}_{}{}^{3}He`$; neither member of this isospin doublet has any known excited state. The ground state of $`{}_{}{}^{3}H`$ has one proton and two spin-paired neutrons, while that of $`{}_{}{}^{3}He`$ has one neutron and two spin-paired protons. We refer to the neutrons in $`{}_{}{}^{3}H`$ and the protons in $`{}_{}{}^{3}He`$ as the ‘even’ nucleons, and to their rms radii as the even radii for $`{}_{}{}^{3}H`$ and $`{}_{}{}^{3}He`$, respectively. Similarly, the proton in $`{}_{}{}^{3}H`$ and the neutron in $`{}_{}{}^{3}He`$ are called ‘odd’ nucleons and their rms radii shall be referred to as odd radii Schiff64 . Charge symmetry requires that, in the absence of Coulomb effects and mass differences, these nuclei be identical. This is because $`{}_{}{}^{3}H`$ and $`{}_{}{}^{3}He`$ are mirror nuclei and are related by a $`180^{}`$ rotation in isospin space, or to put it more simply, one nucleus changes into the other by interchange of neutrons and protons.

There are four interactions available between the two charged pions and $`{}_{}{}^{3}H`$ and $`{}_{}{}^{3}He`$ target nuclei. These are grouped conveniently in ‘isospin’ pairs $`\pi ^{+3}H`$ and $`\pi ^3He`$, $`\pi ^3H`$ and $`\pi ^{+3}He`$ which in turn are related to each other by the interchange of protons with neutrons and $`\pi ^+`$ with $`\pi ^{}`$. *In the absence of the Coulomb force*, if the strong interaction is charge symmetric, scattering cross sections for the members of each of these pairs should be equal.

If we make the assumption that an incident pion interacts with a single target nucleon, then we can look at these interactions in terms of $`\pi `$-nucleon scattering amplitudes. At 180 MeV (near the peak of the $`\mathrm{\Delta }_{33}`$ resonance) the $`\pi ^+p`$ ($`\pi ^{}n`$) scattering amplitude is about three times as large as the $`\pi ^+n`$ ($`\pi ^{}p`$.) Consequently, the elastic cross sections for $`\pi ^+p`$ and $`\pi ^{}n`$ are nine times as large as those for $`\pi ^+n`$ and $`\pi ^{}p`$. The $`\pi `$-N scattering amplitudes can be broken down into spin-flip and non-spin-flip components. For a fixed target nucleon and pions of 180 MeV, the spin-flip amplitude has a sine dependence on the scattering angle; the non-spin-flip amplitude has a cosine dependence. Since no excited states are available, single spin-flip scattering from one of the even nucleons would leave both nucleons with the same spin and is thus forbidden by the Pauli principle. (See Ref. Pil91  for further discussion on this point.)

However, at the large scattering angles $`100^{}`$ for which our most recent data were obtained, kinematic considerations require that one consider double- or multiple-scattering effects. This would open the door to double spin-flip scattering in the even nucleons which would not violate the Pauli principle. The description of the whole picture is discussed in the accompanying article of Kudryavtsev et al. SK02 . Pion-nuclear amplitudes, discussed in SK02 , are a superposition of a single- and double-scattering of pions from the nucleons in the nucleus with Fermi motion taken into account. Principal sources of the violation of charge symmetry in SK02  are (i) the Coulomb interaction between the charged pions and the nuclei (the external Coulomb effect), (ii) n-p doublet and the mass splitting of the different charged states of the $`\mathrm{\Delta }_{33}`$-isobar, and (iii) the difference between the wave functions of $`{}_{}{}^{3}H`$ and $`{}_{}{}^{3}He`$ due to the additional Coulomb repulsion between the two protons in the $`{}_{}{}^{3}He`$ nucleus (the internal Coulomb effect.)

Several ratios of scattering cross sections have been defined in conjunction with our earlier measurements Pil91 ; Nef90 ; WJB93 ; KSD96  in order to highlight certain features of the $`\pi ^3\mathrm{A}`$ interaction.

The first two are the charge-symmetric ratios

$$r_1=\frac{d\sigma (\pi ^{+3}H)}{d\sigma (\pi ^3He)}$$
(1)
and

$$r_2=\frac{d\sigma (\pi ^3H)}{d\sigma (\pi ^{+3}He)}.$$
(2)
The numerator and denominator of each pair are related by an exchange of protons with neutrons and $`\pi ^+`$ with $`\pi ^{}`$. Therefore, the strong interactions in the denominator and numerator are equal, and these ratios should be identically one at all energies and four-momentum transfers squared. However, since the form factor of $`{}_{}{}^{3}He`$ is decreased owing to the Coulomb repulsion between its protons, the cross section in the denominator is reduced and we expect that the ratios $`r_1`$ and $`r_2`$ will be somewhat greater than one KKL87 ; BS89 . In $`r_1`$, scattering from the odd nucleon dominates in the delta energy region, and so the scattering is a mixture of spin-flip and non-spin-flip. In $`r_2`$, scattering from the even nucleon dominates, and so spin-flip scattering is suppressed.

The next ratio is $`R`$, the “superratio.” It is defined as the product of $`r_1`$ and $`r_2`$,

$$R=r_1r_2.$$
(3)
Since $`r_1`$ and $`r_2`$ are charge symmetric, so is $`R`$.

Finally, we define

$$\rho ^+=\frac{d\sigma (\pi ^{+3}H)}{d\sigma (\pi ^{+3}He)}$$
(4)
and

$$\rho ^{}=\frac{d\sigma (\pi ^3H)}{d\sigma (\pi ^3He)}.$$
(5)
These ratios are not charge symmetric, but, as shall be seen below, several experimental uncertainties cancel when calculating $`\rho ^+`$ and $`\rho ^{}`$, and they can be used to derive the charge-symmetric $`R,`$ where

$$R=\rho ^+\rho ^{}.$$
(6)
In Section II, we briefly discuss the analysis of our data at energies spanning the $`\mathrm{\Delta }_{33}`$ resonance. The resulting charge-symmetric ratios $`r_1`$ and $`r_2`$, non charge-symmetric ratios $`\rho ^+`$ and $`\rho ^{}`$, and Superratio $`R`$ are presented in Section III. In Section IV, we discuss the situation for angles greater than $`100^{}`$. Finally, we summarize our findings in Section V.

## II Experiment

The experimental details have been given by Matthews et al. Mat95  . Here, we briefly discuss the analysis of the data and the relevant experimental parameters for the determination of the scattering ratios.

The ratios $`r_1`$ and $`r_2`$ are extracted as

$$r_1=\frac{Y(\pi ^{+3}H)}{Y(\pi ^{+2}H)}\frac{Y(\pi ^2H)}{Y(\pi ^3He)}\frac{d\sigma (\pi ^{+2}H)}{d\sigma (\pi ^2H)}\frac{N_{{}_{}{}^{3}He}}{N_{{}_{}{}^{3}H}}$$
(7)
and

$$r_2=\frac{Y(\pi ^3H)}{Y(\pi ^2H)}\frac{Y(\pi ^{+2}H)}{Y(\pi ^{+3}He)}\frac{d\sigma (\pi ^2H)}{d\sigma (\pi ^{+2}H)}\frac{N_{{}_{}{}^{3}He}}{N_{{}_{}{}^{3}H}},$$
(8)
where $`Y(\pi ^\pm `$ $`{}_{}{}^{n}\mathrm{A})`$ refers to the scattering yield, and $`N_{{}_{}{}^{3}H}`$ and $`N_{{}_{}{}^{3}He}`$ are the number of scattering centers per unit volume in the $`{}_{}{}^{3}H`$ and $`{}_{}{}^{3}He`$ samples, respectively. These latter were measured very accurately $``$ see Ref. Mat95  for details. Elastic scattering yields from $`{}_{}{}^{2}H`$ are used to scale the other yields to the known $`\pi ^{\pm 2}H`$ cross sections. Writing the ratio $`d\sigma (\pi ^{+2}H)/d\sigma (\pi ^2H)`$ as $`D`$, and defining $`Y_N`$ as the yield per target nucleon $`Y(\pi ^\pm `$ $`{}_{}{}^{n}\mathrm{A})/N_A`$, we have

$$r_1=\frac{Y_N(\pi ^{+3}H)Y(\pi ^2H)D}{Y_N(\pi ^3He)Y(\pi ^{+2}H)}$$
(9)
and similarly

$$r_2=\frac{Y_N(\pi ^3H)Y(\pi ^{+2}H)}{Y_N(\pi ^{+3}He)Y(\pi ^2H)D}.$$
(10)
Then

$$R=\frac{Y_N(\pi ^{+3}H)Y_N(\pi ^3H)}{Y_N(\pi ^3He)Y_N(\pi ^{+3}He)}.$$
(11)
All normalization quantities not related to $`N_{{}_{}{}^{3}H}`$ and $`N_{{}_{}{}^{3}He}`$ cancel in $`R`$. In the definitions of $`r_1`$ and $`r_2`$, it is the ratio of the $`\pi ^{\pm 2}H`$ yields and cross sections that appears.

Finally, we consider the ratios $`\rho ^+`$ and $`\rho ^{}`$. Since the same charge of pion appears in both the numerator and denominator of each of these ratios, the non-target-related normalization quantities cancel here as well. Then we have

$$\rho ^+=\frac{Y_N(\pi ^{+3}H)}{Y_N(\pi ^{+3}He)}$$
(12)
and

$$\rho ^{}=\frac{Y_N(\pi ^3H)}{Y_N(\pi ^3He)},$$
(13)
so that

$$R=r_1r_2=\rho ^+\rho ^{}.$$
(14)
## III Ratios

Values for all of the ratios measured in this experiment are given in Table 1. Figure 1 shows the angular distributions for the simple charge-symmetric ratios $`r_1`$, $`r_2`$, and the superratio $`R`$ at 142, 180, 220, and 256 MeV. We see that $`r_1`$ is flat and structureless in the forward hemisphere but rises in the backward hemisphere where it remains high to $`180^{}`$. The ratio $`r_2`$ shows structure at about $`80^{}`$ in the forward hemisphere, approaches 1.0 in the backward hemisphere and stays there to $`180^{}`$. Most of the structure in R is therefore due to $`r_2`$.

We note that, aside from the region near $`80^{}`$ in the $`\pi ^3\mathrm{A}`$ center-of-mass kinematics, which corresponds to $`90^{}`$ in the $`\pi N`$ center of mass where the non-spin-flip scattering amplitudes have zeros, the charge-symmetric scattering ratios do not have any sharp features. Indeed, in the backward hemisphere they are fairly flat and quite smooth. This is not surprising, since the $`\pi `$-nucleon amplitudes are smooth and have no zeros in this region. The form factors for $`{}_{}{}^{3}H`$ and $`{}_{}{}^{3}He`$, as measured with electron scattering, are smooth as well. Finally, the interactions in the numerator and denominator for each ratio are approximately the same: primarily odd-nucleon in $`r_1`$, and primarily even-nucleon in $`r_2`$. $`R`$ is the smooth product of two smooth functions.

Of more interest is the general trend of the ratios as we progress from the forward to the backward hemispheres, see Fig. 2. The crossover of the two ratios, and the fact that $`r_1`$ is significantly different from unity but $`r_2`$ is consistent with unity is difficult to explain quantitatively. It is interesting to note that the qualitative behavior of the simple ratios, including the crossover, were predicted by an optical-model calculation by Gibbs and Gibson Gib91  before the back-angle data were taken.

One might speculate that as one passes to the backward hemisphere, with the diminishing importance of the single-scattering process, the double-scattering process provides a mechanism for spin-flip amplitudes to contribute in paired-nucleon scattering without violating the Pauli exclusion principle. In the top plot of Fig. 2, we assume that $`d\sigma (\pi ^{+2}H)=d\sigma (\pi ^2H)`$. In the bottom plot, we assume the 1.5% asymmetry suggested by Smith et al. Smi88  for $`\theta 90^{}`$, which means correcting the value of $`D`$ by 3%. The effect is to increase the difference between $`r_1`$ and $`r_2`$ in the backward hemisphere.

Figure 3 shows results for $`\rho ^+`$ and $`\rho ^{}`$ . These ratios have very small error bars, owing to the cancellation of normalization quantities mentioned above. The steep rise of $`\rho ^{}`$ and the fall below one of $`\rho ^+`$ are indications that there is a steep rise in the 180-MeV even-nucleon-dominated cross sections at large angles Mat95 . However, the error bars for these ratios are much smaller than those for the cross sections. These ratios are the most sensitive test of the large-angle scattering calculations; in particular, these test the form factors used in the calculation.

Figure 4 shows $`R`$ at 180 MeV. The shape is derived from the two simple ratios, the bump at $`80^{}`$ corresponding to the bump in $`r_2`$ and the steady rise in the backward hemisphere to the rise in $`r_1`$. Figure 4 also shows the calculations by Kudryavtsev et al SK02  and by Gibbs and Gibson Gib91 . In the latter the shape of the Superratio was used to extract differences in the odd and even nucleon radii more precisely than is possible from existing electron scattering data. Gibbs’ and Gibson’s optical-model calculation shows a strong dependence on two parameters, the difference between the rms  neutron radius in tritium and the rms proton radius in $`{}_{}{}^{3}He`$ (that is, the difference in the even-nucleon radii), and the difference between the rms proton radius in $`{}_{}{}^{3}H`$ and the rms neutron radius in $`{}_{}{}^{3}He`$. In the approach of Ref. SK02 , a successful description of $`R`$ at Tπ = 180 MeV is based not only on the difference in the wave functions of $`{}_{}{}^{3}H`$ and $`{}_{}{}^{3}He`$, but also on the $`\mathrm{\Delta }_{33}`$ mass splitting as well as on the inclusion of the double-scattering interaction of the pion with nucleons of the target nuclei. Both models account for the role reversal of the $`r_1`$ and $`r_2`$ at back angles for the $`T_\pi `$ = 180 MeV. However, Kudryavtsev et al. fitted $`r_1`$ and $`r_2`$ to determine R, while Gibbs and Gibson fitted their calculations to R and inferred $`r_1`$ and $`r_2`$ prior to the time that the data were obtained.

Although the leading terms included in the calculation of Kudryavtsev et al. reproduce the main features of the back-angle ratios at energies of 180 MeV and above, yet another factor which might contribute to this remarkable role reversal of $`r_1`$ and $`r_2`$ at back angles is a two-step process consisting of the formation of a virtual delta by the interaction of the incident pion with a nucleon, followed by the scattering of this delta on the remaining correlated nucleon pair. This process is clearly overshadowed by single scattering at angles near the non-spin-flip dip, but, like any two-step process, could become important as the momentum transfer increases.

For $`r_1`$, the dominant channels for delta formation would be $`\pi ^++p\mathrm{\Delta }^{++}`$ in the numerator and $`\pi ^{}+n\mathrm{\Delta }^{}`$ in the denominator, whereas the reverse would be the case for $`r_2`$. \[For $`r_1`$ the correlated pairs would be (nn) in the numerator and (pp) in the denominator, and for $`r_2`$ they would be (np) pairs in both numerator and denominator.\] Since the width of the $`\mathrm{\Delta }^{++}`$ is somewhat smaller than that of the $`\mathrm{\Delta }^{}`$ (about 5 MeV out of a total width of about 120 MeV Ref. pdg ), the lifetime of the former would be longer than that of the latter, and likewise its interaction cross section with the (NN) pair would be larger. Thus, at back angles, where this effect might become increasingly important, it would have the effect of increasing $`r_1`$ and decreasing $`r_2`$, which corresponds to their observed behavior.

## IV Dependence on Momentum Transfer

Figure 5 shows $`r_1`$, $`r_2`$, and $`R`$ at the large scattering angles ($`100^{}`$) for all pion energies plotted versus the four-momentum transfer squared. In Fig. 5a, $`r_1`$ increases steadily, while in Fig 5b, $`r_2`$ decreases slightly with -t. $`R`$ displays a very slight increase with the four-momentum transfer squared, as shown in Fig. 5c. From Fig. 5 one can conclude that, since $`r_1`$, $`r_2`$, and $`R`$, coming from different energy sets, fall on top of each other and follow the same general trend, these ratios are primarily functions of $`t`$.

The behavior of $`\rho ^+`$ and $`\rho ^{}`$ at the largest scattering angles versus $`T_\pi `$ can be analyzed with the help of Table 1. As is seen in the table, $`\rho ^+`$ decreases sharply from 142 to 180 MeV, then rises slightly through 220 and 256 MeV. $`\rho ^{}`$ shows the opposite behavior, with a maximum at 180 MeV. The excitation functions for $`\rho ^+`$ and $`1/\rho ^{}`$ for backward angles versus $`t`$ are shown in Fig. 6. As is the case for $`r_1`$, $`r_2`$, and R, the agreement of the overlaid data at different energies is also quite good.

We note that in the forward hemisphere, a model that assumes single $`\pi N`$ scattering explains the behavior of elastic $`\pi ^3\mathrm{A}`$ scattering quite nicely, and the reaction is completely defined by $`\pi ^3\mathrm{A}`$ kinematics. However, for angles greater than $`100^{}`$, kinematic considerations force us to consider two-step processes, especially double scattering to explain $`\pi ^3\mathrm{A}`$ elastic scattering and all of the ratios are seen to be smooth functions of the momentum transfer.

## V Conclusions

Several new measurements of the ratios $`r_1`$, $`r_2`$, and $`R`$ at energies $`T_\pi `$ = 142, 180, 220, and 256 MeV at backward scattering angles are presented. These data complete our previous data sets at smaller angles and the same energies Nef90 ; Pil91 ; WJB93 ; KSD96 . Where data sets overlap they are consistent with each other. At $`T_\pi =180MeV`$, the charge-symmetric ratios $`r_1`$, $`r_2`$, and $`R`$ are smooth functions of the scattering angle in the backward hemisphere. The ratios $`r_1`$ and $`r_2`$ cross each other at around $`120^{}`$; $`r_1`$ becomes significantly different from 1.00 at backward angles while $`r_2`$, which had been greater than 1.00 at forward angles, approaches unity. Deviation of the ratios $`r_1`$, $`r_2`$, and $`R`$ from unity gives evidence for charge-symmetry-violation effects in these reactions. All three ratios, at energies of 180, 220, and 256 MeV, are well described by the theoretical approach of Ref. SK02 . Additionally, the ratios at 180 MeV match well with the results of a previous calculation Gib91  that determines the value of the difference between the even and odd radii of $`{}_{}{}^{3}He`$ and $`{}_{}{}^{3}H`$. It also has been shown that all three ratios $`r_1`$, $`r_2`$, and $`R`$ (as well as $`\rho ^+`$ and $`\rho ^{}`$) at large scattering angles ($`100^{}`$) and for all of the incident pion energies studied can be described as a function of only the four-momentum transfer squared $`t`$ in the region where two-step processes such as double scattering dominate the $`\pi ^3\mathrm{A}`$ elastic scattering.

## VI Acknowledgments

The authors acknowledge the support of the US National Science Foundation, the US Department of Energy, and the GW Research Enhancement Fund. We wish to thank R. Boudrie, C. Morris, and S. Dragic for their assistance during the running of the experiment and A. E. Kudryavtsev and I. I. Strakovsky for a careful reading of the manuscript and for fruitful discussions.


text:
# Theoretical thermal X-ray spectra of relativistic MHD jets

## 1 Introduction

Microquasars (Mirabel & Rodr$`\stackrel{´}{\mathrm{ı}}`$guez mirabel (1999)) are Galactic X-ray binaries where the three basic ingredients of quasars are found – a central black hole, an accretion disk and relativistic jets. Jets are thought to be driven by magnetohydrodynamic (MHD) mechanisms (Blandford & Payne bp82 (1982); Camenzind ca86 (1986)) triggered by the interaction of those three components, although the jet formation process is not yet fully understood (e.g. Fendt fendt (1997)). Some microquasars are superluminal sources, e.g. GRS 1915+105 at a distance of $`712`$ kpc (Fender et al. fender (1999)) with a central mass of about $`14\mathrm{M}_{}`$ (Greiner et al. greiner (2001)).

Fendt & Greiner (fg01 (2001), FG01) presented solutions of the MHD wind equation in Kerr metric with particular application to microquasars. These solutions provide the flow dynamics along a prescribed poloidal magnetic field line. FG01 found temperatures up to more than $`10^{10}`$ K in the innermost part of the jet proposing that thermal X-rays might be emitted from this region. Here, we calculate the thermal spectrum of such an optically thin jet flow taking into account one of the solutions of FG01 and considering relativistic Doppler shifting and boosting as well as different inclinations of the jet axis to the line-of-sight (l.o.s.). A similar approach was undertaken by Brinkmann & Kawai (bk2000 (2000), BK00) who have been modeling the two dimensional hydrodynamic outflow of SS 433 applying various initial conditions. However, they do not consider relativistic effects such as Doppler boosting in their spectra.

## 2 The model

The axisymmetric, stationary and ideal MHD wind solution provides the density, velocity and temperature for each volume element along the field. Prescribing the jet mass flow rate $`\dot{M}_\mathrm{j}`$ together with the shape of the field line, these solutions give a unique set of parameters of the flow defined by the regularity condition across the magnetosonic points (see FG01 for details).

The calculated dynamical parameters are our starting point to obtain the X-ray spectra of the jet. Here, we refer to the solution S3 of FG01 obtained for a collimating field line $`z(x)=0.1(xx_0)^{6/5}`$, $`x`$ being the normalized cylindrical radius, $`x_0`$ the foot point of the field line at the equatorial plane, and $`z`$ the height above the disk. Length scales are normalized to the gravitational radius $`r_\mathrm{g}=7.4\times 10^5`$ cm $`(M/5\mathrm{M}_{})`$. For completeness, we show the radial profiles of poloidal velocity, density, temperature, and emitting volume along the field line in Fig. 1.

The jet geometry consists of nested collimating conical magnetic surfaces with sheets of matter accelerating along each surface. The sheet cross section becomes larger for larger distances from the origin. The distribution of the 5000 volume elements along the jet is such that velocity and density gradients are small within the volume. We have 63 volumes in $`\varphi `$ direction defining an axisymmetric torus (i.e. 5000 tori along the magnetic surface).

We distinguish two parts of the inner jet flow. One is for a temperature range $`T=10^{6.6}10^9`$ K, where we calculate the optically thin continuum (bremsstrahlung) and the emission lines. The other is for $`T=10^910^{12}`$ K, where only bremsstrahlung is important. Any pair processes are neglected and no ($`e^{}e^{}`$)-bremsstrahlung will be considered, although that might be dominant at the highest temperatures. Such unphysically high temperatures are to a certain degree caused by the use of a non-relativistic equation of state. Employing a relativistically correct equation of state (Synge synge (1957)) one would expect gas temperatures an order of magnitude lower (Brinkmann brink (1980)). These temperatures belong to the intermediate region between disk and jet. The injection radius,which is, in fact, the boundary condition for the jet flow, is located at $`R_\mathrm{i}=8.3r_\mathrm{g}`$ and at a height above the disk (and the foot point of the field line) of $`0.74r_\mathrm{g}`$. For the chosen MHD solution the temperature at this point is $`T_\mathrm{i}=10^{10.2}`$ K. With $`R_\mathrm{i}6\times 10^6`$ cm $`(M/5\mathrm{M}_{})`$ we investigate a region of about $`2.5\times 10^5`$ $`(M/5\mathrm{M}_{})`$ AU.

Having determined the emissivities of single volume elements, these can be put together obtaining a rest-frame spectrum where any motion is neglected. However, the knowledge of the MHD wind velocities allows us to determine the Doppler shift of the spectral energies and the boosting of the luminosity for each volume. We finally obtain a total spectrum of the inner jet considering these effects in a differential way for each volume element. The final spectra of course depend also from the jet inclination.

We emphasize that our approach is not (yet) a fit to certain observed spectra. In contrary, for the first time, for a jet flow with characteristics defined by the solution of the MHD wind equation, we derive its X-ray spectrum. Our free parameters are the mass of the central object $`M`$ defining the length scales, the jet mass flow rate $`\dot{M}_\mathrm{j}`$ and the shape of the poloidal field lines. In the end, from the comparison of the theoretical spectra with observations, we expect to get information about the internal magnetic structure of the jet close to the black hole and the jet mass flow rate.

## 3 X-ray spectra in the rest frame of the volumes

The computation of the continuum spectrum and the emission lines of an optically thin plasma takes into account free-free, free-bound and two-photon processes (Mewe et al. mewe (1985); Kotani et al. kotani (1996); BK00). Cosmic abundances given by Allen (allen (1973)) are used for a plasma in equilibrium at the local temperature.

### 3.1 Luminosities of the fast flow ($`T=10^{6.2}10^9`$ K)

Considering the size, density and temperature of each volume, the luminosities ($`\mathrm{erg}\mathrm{s}^1(0.1\mathrm{keV})^1`$) of the jet-tori have been calculated in the energy range $`0.210.1`$ keV (bin size 0.1 keV). Examples are shown for four temperatures in Fig. 2 (see also Tab. 1). With the increase of the temperature the luminosity range is compressed, therefore those spectra are flatter and the strong cutoff seen for lower temperatures disappears. The luminosity of hot gas volume elements ($`T10^9`$ K), located above the injection point, is higher (factor 100) than the one of the cooler, but faster volume elements. Note that the luminosities shown in Fig. 2 are calculated for $`\dot{M}_\mathrm{j}=10^{10}\mathrm{M}_{}\mathrm{yr}^1`$. This quantity is hardly known from observations and, in turn, the calculated luminosities may constrain its value. A mass flow rate 100 times higher increases the luminosity by a factor of $`10^4`$, for the same magnetic field geometry.

For temperatures $`T=10^610^9`$ K many emission lines are present in the energy range $`0.210.1`$ keV (Mewe et al. mewe (1985)). The $`0.50.9`$ keV band contains O, N, Fe, Ne, S, Ca lines whereas lines of Ne, Fe, Mg, Ni, Si, S, Ar, Ca are found between $`1.04.0`$ keV. From $`6.67.0`$ keV mostly FeXXV (He-like) and FeXXVI (H-like) emission lines are present (BK00). For fully ionized plasma of $`T10^9`$ K the bremsstrahlung continuum emission is dominant.

The total rest-frame spectrum (neglecting the velocity of the volumes) of a conical sheet of the jet is the integrated luminosity of the single volumes along the field, taking into account also the number of volumes along the jet-tori (Fig. 3c). The emission lines at 6.6 and 6.9 keV can be identified as $`K\alpha `$ lines from He-like and H-like iron, while the one at 8.2 keV could be the $`K\beta `$ from the He-like iron.

### 3.2 The hot flow close to the disk ($`T10^9`$ K)

The thermal continuum of an optically thin fully ionized plasma follows from the formula of bremsstrahlung emission (Rybicki & Lightman rl79 (1979)),

$$\epsilon _\nu \frac{dW}{dVdtd\nu }=6.8\times 10^{38}Z^2n_en_iT^{1/2}e^{h\nu /kT}\overline{g},$$
(1)
(in $`\mathrm{erg}\mathrm{s}^1\mathrm{cm}^3\mathrm{Hz}^1`$), with the velocity averaged Gaunt factor $`\overline{g}(T,\nu )`$111For simplicity, the estimates in this subsection are obtained for a Gaunt factor set to unity. For the spectra shown in our paper this factor differs slightly from volume to volume., the atomic number $`Z`$, the electron and ion number densities $`n_e`$ and $`n_i`$, the Planck constant $`h`$ and the Boltzmann constant $`k`$. Considering the calculated volume parameters for temperatures below $`10^9`$ K, we obtain a bremsstrahlung luminosity $`L_{\mathrm{br}}`$ comparable to the results in Fig. 2 as expected, in fact, since bremsstrahlung is included in that calculation. Still considering $`\dot{M}_\mathrm{j}=10^{10}\mathrm{M}_{}\mathrm{yr}^1`$, for $`T10^{10}`$ K we obtain $`L_{\mathrm{br}}10^{25}\mathrm{erg}\mathrm{s}^1(0.1\mathrm{keV})^1`$, for $`T10^{11}`$ K we obtain $`L_{\mathrm{br}}10^{27}\mathrm{erg}\mathrm{s}^1(0.1\mathrm{keV})^1`$, and when $`T10^{12}`$ K the luminosity is $`L_{\mathrm{br}}10^{30}\mathrm{erg}\mathrm{s}^1(0.1\mathrm{keV})^1`$. Therefore, we expect an increase of the X-ray luminosity due to the bremsstrahlung contribution of the hottest regions in the jet-disk system, if the optically thin condition is still satisfied there.

## 4 Relativistic effects – Doppler shift and boosting

We now consider relativistic Doppler effects due to the motion of the jet volumes toward the observer. The relativistic Doppler factor is $`D=(\gamma (1\beta \mathrm{cos}\theta ))^1,`$ where $`\gamma `$ is the Lorentz factor, $`\beta `$ the plasma velocity in units of the speed of light and $`\theta `$ the angle between the trajectory of the volume and the l.o.s. The observed energies $`E_o`$ and luminosities $`L_o`$ of each volume element are shifted and boosted to the rest frame values (index $`e`$),

$$E_o=DE_e\mathrm{and}L_o(E_o)=D^3L_e(E_e).$$
(2)
Note that the Doppler factor depends on both $`\gamma `$ and $`\theta `$ (see also Urry & Padovani urry (1995)) and is unity for $`\theta =\mathrm{arccos}\left(\sqrt{(\gamma 1)/(\gamma +1)}\right)`$. For larger angles, relativistic de-amplification takes place due to the time lapse in the moving frame of reference. This is the reason for $`D<1`$ in our jet (Tab. 1). Also known as second order Doppler effect, this was first observed in SS 433 (Margon margon (1984)). De-boosting is also present in the asymptotic radio jets (different from the collimation region investigated here) of GRS 1915+105 inclined by $`70\mathrm{°}`$ to the l.o.s., actually providing a distance indicator (Mirabel & Rodr$`\stackrel{´}{\mathrm{ı}}`$guez MR (1994)).

### 4.1 Shifted and boosted spectra

Figures 3a,b show the effect of boosting and shifting of the rest frame spectra. For an angle between the l.o.s. and the jet axis of $`40\mathrm{°}`$, the maximum boosting $`D^3=D_{40}^3=6.7`$ is obtained for the volume with $`T=10^{6.64}`$ K (see also Tab. 1). The maximum de-boosting is for the volume at the opposite side of the cone, $`D_{+40}^3=0.15`$. As in the rest frame, the ’hot’ spectra are flatter.

To obtain a total shifted and boosted spectrum we need to interpolate the single volume luminosity values since they are shifted to different energies. Considering the case where the jet axis is along the l.o.s. ($`\theta _{}`$, see Fig. 3c), we have only a weak effect of shifting, in fact, we are looking almost perpendicular to an uncollimated flow. For a larger jet inclination the Doppler effects become larger. In this case, one should take into account the fact that the angle between the velocity and the l.o.s. ($`\theta _{}`$) varies along the jet-torus. However, we have considered it reasonable to divide the jet-tori in two regions, one third containing volume elements for which the Doppler effect has been calculated using the minimum angle between the plasma velocity and the l.o.s., and two thirds containing volume elements for which the Doppler effect has been calculated using the maximum angle between the plasma velocity and the l.o.s.

The total spectra have been calculated by first considering the blue-shifted and red-shifted parts of the flow and then summing up all the luminosities in each energy bin, where blue and red shifted luminosities are available. The result is shown in Fig. 3d with the luminosity rescaled in order to compare the total spectrum with its components.

Note that the iron line features are considerably shifted also after the interpolation. The change in the line shape is due to the fact that for each of the 5000 volumes along the jet a different Doppler factor must be considered. For a larger jet inclination ($`D_{40}`$ , $`D_{+40}`$) the lines are spread out widely because of the larger Doppler shift (not shown). The de-boosting contribution of the receding counter-jet has not been taken into account.

## 5 Discussion

### 5.1 X-ray luminosities

We find a total rest-frame X-ray luminosity of the jet $`L_\mathrm{X}=3.8\times 10^{31}`$ $`(\dot{M}_\mathrm{j}/10^8\mathrm{M}_{}\mathrm{yr}^1)\mathrm{erg}\mathrm{s}^1`$. The total kinematic luminosity for this jet mass flow rate is $`L_\mathrm{k}=\gamma \dot{M}_\mathrm{j}c^210^{39}\mathrm{erg}\mathrm{s}^1`$ $`>>L_\mathrm{X}`$. This proves a posteriori that the assumption of a polytropic gas law used to obtain the MHD wind solution is consistent with the amount of radiation losses.

Considering the Doppler factor $`D_{}`$, the total X-ray luminosity of the jet is $`L_\mathrm{X}=6.4\times 10^{32}`$ ($`\dot{M}_\mathrm{j}/10^8\mathrm{M}_{}\mathrm{yr}^1)\mathrm{erg}\mathrm{s}^1`$. In the case of an inclined jet axis ($`D_{20}`$, $`D_{+20}`$) we have $`L_\mathrm{X}=1.4\times 10^{33}`$ ($`\dot{M}_\mathrm{j}/10^8\mathrm{M}_{}\mathrm{yr}^1)\mathrm{erg}\mathrm{s}^1`$. For $`D_{40}`$ and $`D_{+40}`$ we obtain $`L_\mathrm{X}=1.1\times 10^{33}`$ ($`\dot{M}_\mathrm{j}/10^8\mathrm{M}_{}\mathrm{yr}^1)\mathrm{erg}\mathrm{s}^1`$. These values can be increased by the contribution of bremsstrahlung from the high temperature ($`T10^9`$ K) volumes till about $`L_\mathrm{X}10^{34}\mathrm{erg}\mathrm{s}^1`$.

In comparison, the X-ray luminosity of GRS 1915+105 is $`10^{38}\mathrm{erg}\mathrm{s}^1`$ in low-state and $`10^{39}\mathrm{erg}\mathrm{s}^1`$ in high-state (Greiner et al. grein (1996)), and larger than the one we obtain. Such a luminosity might be obtained from the jet for an increased mass flow rate. The jet inclination of $`70\mathrm{°}`$ implies a maximum boosting of about 20 for some volumes. Further, also the accretion disk contributes to the X-ray flux. In SS433 we have $`L_\mathrm{X}>10^{35}\mathrm{erg}\mathrm{s}^1`$ (Brinkmann et al. brink2 (1996)) but no broad Fe-lines are observed. This might be either due to a very low mass flow rate (low jet luminosity) or to a very high mass flow rate (self-absorption of the emission lines).

Higher jet velocities ($`\gamma >2`$) may increase the Doppler boosting. Such velocities can be easily obtained for a higher flow magnetization, i.e. for a stronger magnetic field strength or a lower jet mass flow rate (see FG01; Fendt & Camenzind fc96 (1996)). However, for the same mass flow rate, a higher velocity implies a lower gas density, which may lead, instead, to a decrease of the luminosity. The interplay of these effects is rather complex. The rest frame emissivity depends on the density as $`\rho ^2`$ and is also proportional to the emitting volume. The maximum Doppler boosting increases with the Lorentz factor, $`D^3(\mathrm{cos}\theta =1)(2\gamma ^2(1+\sqrt{1\gamma ^2}))^{3/2}`$, whereas the real boosting parameter also depends on the inclination of the velocity vector to the l.o.s. Answering the question how these effects determine the observed X-ray luminosity, would require a detailed study of various MHD wind solutions and their derived spectra investigating different magnetic field geometries (degree of collimation), jet mass flow rates (the flow magnetization), and also possible masses of the central black hole. We will return to this important point in a future paper.

Markoff et al. (markoff (2001)) have recently shown (for XTE J1118+480) that synchrotron emission from the jet may play a role also in the X-ray band. Their model differs from ours in some respects, especially the initial jet acceleration is not treated and the jet nozzle geometry is more concentrated along the axis with a jet radius of only 10 Schwarzschild radii (in our model the jet is much wider and collimates later). As a consequence, the densities become higher and it is questionable whether a more reasonable jet geometry will deliver the same amount of X-ray flux.

### 5.2 Jet plasma composition

At this point we should note that the fundamental question of the plasma composition in relativistic jets has not yet been answered. In the case of microquasars we do not really know whether the jet consists of a $`e^{}p^+`$ or a $`e^{}e^+`$ plasma (see e.g. Fender et al. fend00 (2000)). It could be possible that these jets are “light” jets, i.e. made of a pair plasma only, and we would not expect to observe an iron line emission from such jets. Instead, the iron line emission would then arise from processes connected to the accretion disk or an accretion column. Such models were discussed for example in the case of XTE J1748$``$288 (Kotani et al. kota00 (2000); Miller et al. miller (2001)).

On the other hand, the theoretical spectra derived in our paper provide an additional information needed in order to interpret the observed emission lines. A deeper understanding will, however, require a more detailed investigation of different jet geometries, viewing angles and mass flow rates. In the end, this might answer the question whether the line emission, or at least part of it, comes from the highly relativistic jet motion or from a rapidly rotating (i.e. also relativistic) accretion disk. For example, we expect the emission lines of a collimated jet being narrower, and probably shifted by a larger Doppler factor, due to the strong beaming. One should also keep in mind that the direction of motion of the jet material is inclined (if not perpendicular) to the disk rotation.

Evidently, if the observations would tell us that the Doppler shifted Fe lines which are visible in our theoretical spectra arise in the jet material, this would also prove the existence of a baryonic component in these jets.

Nevertheless, observations in the radio and shorter wavelengths give clear indication for synchrotron emission from highly relativistic electrons. Whether this non thermal particle population contributes to all of the observed emission is not clear, a hot thermal plasma may also exist besides the non thermal electrons.

A similar discussion concerning the plasma composition is present in the context of extragalactic jets (e.g. Mukherjee et al. mukh (1997)). The non thermal emission from blazars can be explained by inverse Compton scattering of low-energy photons by the relativistic electrons in the jet. However, two main issues remain unsolved: the source of the soft photons that are inverse Compton scattered, and the structure of the inner jet, which cannot be imaged directly. The soft photons can originate as synchrotron emission either within the jet (see e.g. Bloom & Marscher bloom (1996)) or nearby the accretion disk, or they can be disk radiation reprocessed in broad emission line clouds (see e.g. Ghisellini & Madau ghisellini (1996)). In contrast to these leptonic jet models, the proton-initiated cascade model (see e.g. Mannheim & Biermann mannheim (1989)) predicts that the high-energy emission comes from knots in jets as a consequence of diffusive shock acceleration of protons to energies so high that the threshold of secondary particle production is exceeded.

Comparison of our calculated Fe emission lines to the observed ones potentially give some hints on the plasma composition ($`e^{}p^+`$ or $`e^{}e^+`$) in relativistic jets.

## 6 Summary

For the first time, theoretical thermal X-ray spectra were obtained for the dynamical parameters of a relativistic jet calculated from the MHD wind equation. The total spectra were derived as composition of the spectral contributions of the single volume elements accelerating along the jet with relativistic speed. Our results are the following.

1. We find X-ray emission from the hot inner part of the jet originating in a region of $`2.5\times 10^5`$ AU diameter close to the center of a 5 $`\mathrm{M}_{}`$ jet source. The jet X-ray luminosity is $`L_\mathrm{X}10^{33}`$ ($`\dot{M}_\mathrm{j}/10^8\mathrm{M}_{}\mathrm{yr}^1)\mathrm{erg}\mathrm{s}^1`$.
2. Emission lines of Fe XXV and Fe XXVI are clearly visible in our spectra. Interestingly, the $`K\alpha `$ iron emission line has been probably observed in GRS 1915+105 (Ebisawa et al. ebisawa (1998)) and XTE J1748$``$288 (Kotani et al. kota00 (2000)). The absence of broad Fe-lines in the spectrum of SS433 might tell us something on the ’invisibility’ of the acceleration region above the disk. Comparison of our calculated emission lines to observed ones may give some hints on the plasma composition in relativistic jets.
3. From the MHD jet underlying the spectra we find a maximum Doppler boosting of about 7. Minimum boosting is present along the opposite side of the jet cone (Doppler factor 0.53). The shift of the emission lines is always visible. The boosting, however, does not play a major role in the total spectra, because of the uncollimated geometry of the innermost part of the jet emitting the X-rays and the combined effect of boosting and de-boosting around the jet cone.

If jets from X-ray binaries indeed contain matter of baryonic composition, our model will have a broad application. Indication of that is probably given by the observation of iron emisson lines in some sources (see above). However, it is not yet clear, whether the line emission originates in the jet or in the accretion disk. Our calculated Fe emission lines may help to interpret the observed spectra and potentially give some clue on the plasma composition in relativistic jets.

This study will be extended in a future work investigating spectra of jets with different magnetic geometry, mass flow rates and central masses. In the end, this might also allow to constrain the intrinsic parameters of jet formation itself (such as mass loading or opening angle) from the observation of the large-scale, asymptotic jet.

###### Acknowledgements.

This work was partly supported by the German Science Foundation (Deutsche Forschungsgemeinschaft) as project DFG/FE490. We thank an anonymous referee for useful comments.