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# The beryllium atom and beryllium positive ion in strong magnetic fields

## I Introduction

The behaviour and properties of atoms in strong magnetic fields is a subject of increasing interest. This is motivated by the astrophysical discovery of strong fields on white dwarfs and neutron stars . On the other hand the competition of the diamagnetic and Coulomb interaction causes a rich variety of complex properties which are, of course, also of interest on their own.

For a long time the investigations in the literature focused on the hydrogen atom (for a list of references see, for example, ). As a result of the corresponding investigations the absorption features of certain magnetic white dwarfs could be understood in detail and a modelling of their atmospheres was possible (see ref. for a review up to 1994 and  for more recent references). Detailed spectroscopic calculations were carried out recently for the helium atom in strong magnetic fields . These calculations allow to identify spectra of other, namely helium-rich objects, including the prominent white dwarf GD229 . Recently a number of new magnetic white dwarfs have been found whose spectra are still unexplained (see, e.g., Reimers et al  in the course of the Hamburg ESO survey).

Investigations on the electronic structure in the presence of a magnetic field appear to be quite complicated due to the intricate geometry of this quantum problem. For the hydrogen atom the impact of the competing Coulomb and diamagnetic interaction is particularly evident and pronounced in the intermediate regime for which the magnetic and Coulomb forces are comparable. For different electronic degrees of excitation of the atom the intermediate regime is met for different absolute values of the field strength. For the ground state this regime corresponds to field strengths around $`\gamma =1`$ (for the magnetic field strength as well as for other physical values we use atomic units and, in particular, $`\gamma =B/B_0`$, $`B_0`$ corresponds to the magnetic field strength $`B_0=\mathrm{}c/ea_0^2=2.350510^5`$T). Both early  and more recent works  on the hydrogen atom have used different approaches for relatively weak fields (the Coulomb force prevails over the magnetic force) and for very strong fields (the Coulomb force can be considered as weak in comparison with the magnetic forces which is the so-called adiabatic regime). A powerful method to obtain comprehensive results on low-lying energy levels of the hydrogen atom in particular in the intermediate regime is provided by mesh methods . For atoms with several electrons there are two decisive factors which enrich the possible changes in the electronic structure with varying field strength compared to the one-electron system. First we have a third competing interaction which is the electron-electron repulsion and second the different electrons feel very different Coulomb forces, i.e. possess different one particle energies, and consequently the regime of the intermediate field strengths appears to be the sum of the intermediate regimes for the separate electrons.

Opposite to the hydrogen atom the wavefunctions of the multi-electron atoms change their symmetries with increasing field strength. It is well known that the singlet zero-field ground state of the helium atom ($`1s^2`$ in the Hartree-Fock language) is replaced in the high-field regime by the triplet fully spin polarised configuration $`1s2p_1`$. For atoms with more than two electrons the evolution of the ground state within the whole range of field strengths $`0\gamma <+\mathrm{}`$ includes multiple intermediate configurations besides the zero-field ground state and the ground state corresponding to the high field limit. In view of the above there is a need for further quantum mechanical investigations and data on atoms with more than two electrons in order to understand their electronic structure in strong magnetic fields. Our calculations allowed us to obtain the first conclusive results on the series of ground state configurations for the Li  and C  atoms. These results are substantially different from previously published ones . The ground state electronic configurations of the beryllium atom for $`0\gamma <+\mathrm{}`$ were not investigated so far. A previous work on the beryllium atom  focused on problems associated with the symmetries of the Hartree-Fock wavefunction of the low-field ground state $`1s^22s^2`$ of this atom. For strong fields the $`1s^22s^2`$ state represents a highly excited state and the electronic ground state configuration of Be is, so far, not investigated.

In the current paper we present results of our fully numerical 2D Hartree-Fock mesh calculations of the beryllium atom and $`\mathrm{Be}^+`$ ion in magnetic fields and obtain for the first time conclusive results on the structure and energy of the ground state configurations of these systems for arbitrary field strengths.

## II Method

The computational method applied in the current work coincides with the method described in our works  and applied afterwards in . We solve the electronic Schrödinger equation for the beryllium atom in a magnetic field under the assumption of an infinitely heavy nucleus in the (unrestricted) Hartree-Fock (HF) approximation. The solution is established in the cylindrical coordinate system $`(\rho ,\varphi ,z)`$ with the $`z`$-axis oriented along the magnetic field. We prescribe to each electron a definite value of the magnetic quantum number $`m_\mu `$. Each one-electron wave function $`\mathrm{\Psi }_\mu `$ depends on the variables $`\varphi `$ and $`(\rho ,z)`$

$`\mathrm{\Psi }_\mu (\rho ,\varphi ,z)=(2\pi )^{1/2}e^{im_\mu \varphi }\psi _\mu (z,\rho )`$ (1)
where $`\mu `$ indicates the numbering of the electrons. The resulting partial differential equations for $`\psi _\mu (z,\rho )`$ and the formulae for the Coulomb and exchange potentials have been presented in ref.. These equations as well as the Poisson equations for inter-electronic Coulomb and exchange potentials are solved by means of the fully numerical mesh method described in refs. . The finite-difference solution of the Poisson equations on sets of nodes coinciding with those of the Hartree-Fock equations turns out to be possible due to a special form of uniform meshes used in the present calculations and in refs.. Details and discussion on these meshes are presented in ref..

Our mesh approach is flexible enough to yield precise results for arbitrary field strengths. Some minor decrease of the precision appears for electronic configurations with big differences in the spatial distribution of the electronic density for different electrons. This results in big differences with respect to the spatial extension of the density distribution for different electrons. This situation is more typical for the electronic configurations which do not represent the ground state at the corresponding fields (e.g. $`1s^22s^2`$ at very strong fields or $`1s2p_13d_24f_3`$ in the weak field regime). The precision of our results depends, of course, on the number of mesh nodes and can be always improved in calculations with denser meshes. Most of the present calculations are carried out on sequences of meshes with the maximal number of nodes being $`80\times 80`$.

Along with the numerical solution of the Schrödinger equation the key element for solving the problem of the ground state electronic configurations is a proper choice of the configurations, which could potentially be the ground state ones. An example of solving this problem is presented in . In that work we have developed a strategy which enables one to reduce the set of possible ground state configurations which are then subject to a following numerical investigation. This removes the risk of missing some ground state configurations due to the limited possibilities of performing numerical investigations. With increasing number of electrons the number of configurations which cannot a priori be excluded from becoming the ground state increase rapidly. A comprehensive numerical investigation of all these configurations is, in general, not feasible. The above-mentioned strategy to exclude certain configurations is therefore highly desirable. It is based on a combination of qualitative theoretical arguments and numerical calculations of the energies of electronic configurations. As a first step the set of electronic configurations has to be separated into several groups according to their spin projections $`S_z`$. The following considerations have to be carried out in each subset separately, and are certainly more transparent by starting with the limit of infinite strong fields and analysing the electronic configurations with decreasing field strengths. The qualitative theoretical considerations mentioned above are based on the geometry of the spatial part of the wavefunction and enable one to determine the ground state for the high-field limit as well as several candidates for the ground state configuration with decreasing field strength. The numerical calculations then enable us to decide which of these candidates becomes the actual first intermediate ground state and yields the transition field strength. The knowledge of the first intermediate ground state allows us to repeat the qualitative considerations for the second intermediate ground state to obtain a list of candidates which is then investigated by means of numerical calculations. Repeating this procedure one can determine the full sequence of the ground state configurations for each subset $`S_z`$ and finally the sequence of ground state configurations for the physical system.

## III Ground state electronic configurations for $`\gamma =0`$ and $`\gamma \mathrm{}`$

In this section we provide some helpful qualitative considerations on the problem of the atomic multi-electron ground states particularly in the limit of strong magnetic fields.

For the case $`\gamma =0`$ the ground state configuration of the beryllium atom can be characterised as $`1s^22s^2`$. This notation has a literal meaning when considering the atom in the framework of the restricted Hartree-Fock approach. The latter is an approximation of limited quality in describing the beryllium atom as it was shown in many fully correlated calculations both for the field-free Be atom  and for its polarizabilities in electric fields . It was pointed out in these works that the Be atom is a strongly correlated system and that the HF ground state wavefunction (i. e. the spherically symmetric $`1s^22s^2`$) is not a very accurate zeroth-order wavefunction, especially for calculations of electric polarizabilities. This is due to a significant contribution of the $`1s^22p^2`$ configuration to the ground state wave function. The latter configuration is evidently a non-spherical one. This fact is in agreement with results of ref.  where the fully numerical 2D unrestricted Hartree-Fock approach provides the $`2s^2`$ shell stretched along the $`z`$ axis even for $`\gamma =0`$. In terms of spherical functions it is natural to describe this geometry of the $`2s^2`$ shell as a mixture of $`2s`$ and $`2p_0`$ functions. We remark that the $`s`$, $`p`$, $`d\mathrm{}`$ orbital notation both for $`\gamma =0`$ and $`\gamma 0`$ is based on the behaviour of the wave functions in the vicinity of the origin and on the topology of the nodal surfaces, but does not imply any detailed geometry or certain values of the orbital moment $`l`$.

It is evident that the field-free ground state of the beryllium atom remains the ground state only for relatively weak fields. The set of one-electron wave functions constituting the HF ground state for the opposite case of extremely strong magnetic fields can be determined as follows. The nuclear attraction energies and HF potentials (which determine the motion along $`z`$ axis) are small for large $`\gamma `$ in comparison to the interaction energies with the magnetic field (which determines the motion perpendicular to the magnetic field and is responsible for the Landau zonal structure of the spectrum). Thus, all the one-electron wavefunctions must correspond to the lowest Landau zones, i.e. the magnetic quantum numbers $`m_\mu `$ are not postive for all the electrons $`m_\mu 0`$, and the system must be fully spin-polarised, i.e. $`s_{z\mu }=\frac{1}{2}`$. For the Coulomb central field the one-electron levels form (as $`B\mathrm{}`$) quasi 1D Coulomb series with the binding energy $`ϵ_B=\frac{1}{2n_z^2}`$ for $`n_z>0`$ and $`ϵ_B\mathrm{}`$ for $`n_z=0`$, where $`n_z`$ is the number of nodal surfaces of the wave function with respect to the $`z`$ axis. The binding energy of a separate electron has the form

$`ϵ_\mathrm{B}=(m+|m|+2s_z+1)\gamma /2ϵ`$ (2)
where $`ϵ`$ is the energy of the electron.

When considering the case $`\gamma \mathrm{}`$ it is evident, that the wave functions with $`n_z=0`$ have to be chosen for the ground state configuration. Furthermore starting with the energetically lowest one particle level the electrons occupy according to the above arguments orbitals with increasing absolute value of the magnetic quantum number $`m_\mu `$. Consequently the ground state of the beryllium atom must be given by the fully spin-polarised configuration $`1s2p_13d_24f_3`$. In our notation of the electronic configurations we assume in the following that all paired electrons, like for example the $`1s^2`$ part of a configuration, are of course in a spin up and spin down orbital, respectively, whereas all unpaired electrons possess a negative projection of the spin onto the magnetic field direction. On a qualitative level the configuration $`1s2p_13d_24f_3`$ is not very different from similar electronic configurations for other atoms (see ref. ). This is a manifestation of the simplification of the picture of atomic properties in the limit $`\gamma \mathrm{}`$ where a linear sequence of electronic configurations replaces the periodic table of elements of the field-free case.

The problem of the configurations of the ground state for the intermediate field region cannot be solved without doing explicit calculations combined with some qualitative considerations in order to extract the relevant configurations.

## IV Ground state electronic configurations for arbitrary field strengths

In order to determine the ground state electronic configurations of the beryllium atom we employ here the strategy introduced in ref. where the carbon atom has been investigated. First of all, we divide the possible ground state configurations into three groups according to their total spin projection $`S_z`$ : the $`S_z=0`$ group (low-field ground state configurations), the intermediate group $`S_z=1`$ and the $`S_z=2`$ group (the high-field ground state configurations). This grouping is required for the following qualitative considerations which are based on the geometry of the spatial parts of the one-electron wave functions. In the course of this discussion it is expedient to treat local ground states for each $`S_z`$ subset (i.e. the lowest states with a certain $`S_z`$ value) along with the global ground state of the atom as a whole. For each value of the magnetic field strength one of these local ground states is the global ground state of the atom.

According to the general arguments presented in the previous section we know that the ground state configuration of the beryllium atom in the high field limit must be the fully spin-polarised state $`1s2p_13d_24f_3`$. The question of the ground state configurations at intermediate fields cannot be solved without performing explicit electronic structure calculations. On the other hand, the a priori set of possible intermediate ground state configurations increases enormously with increasing number of electrons and is rather large already for the beryllium atom. Some qualitative considerations are therefore needed in order to exclude certain configurations as possible ground state configurations thereby reducing the number of candidates for which explicit calculations have to be performed. As mentioned in the previous section the optimal strategy hereby consists of the repeated procedure of determining neighbouring ground state configurations with increasing (or decreasing) magnetic field strength using both qualitative arguments as well as the results of the calculations for concrete configurations.

The total energies for the considered states and particularly of those states which become the global ground state of the atom for some regime of the field strength are illustrated in figure 1. In the following paragraphs we describe our sequence of selection procedure and calculations for the candidates of the electronic ground state configurations.

Due to the simplicity of the ground state electronic configurations of atoms in the limit $`\gamma \mathrm{}`$ it is natural to start the consideration for $`\gamma 0`$ with the high-field ground state and then consider other possible candidates in question for the electronic ground state for $`S_z=2`$ (see figure 1) with decreasing field strength. The consideration of the high-field (i.e. the fully spin-polarised) regime was carried out in ref.  and for this case (i.e. $`S_z=2`$ for beryllium) we repeat this consideration in more detail. In particular, we have found in ref.  that the beryllium atom, opposite to the carbon and heavier elements has only one fully spin-polarised ground state configuration.

All the one electron wave functions of the high-field ground state $`1s2p_13d_24f_3`$ possess no nodal surfaces crossing the $`z`$-axis and occupy the energetically lowest orbitals with magnetic quantum numbers ranging from $`m=0`$ down to $`m=3`$. The $`4f_3`$ orbital possesses the smallest binding energy of all orbitals constituting the high-field ground state. Its binding energy decreases rapidly with decreasing field strength. Thus, we can expect that the first crossover of ground state configurations happens due to a change of the $`4f_3`$ orbital into one possessing a higher binding energy at the corresponding lowered field strength. One may think that the first transition while decreasing the magnetic field strength will involve a transition from an orbital possessing $`n_z=0`$ to one for $`n_z=1`$. The energetically lowest available one particle state with $`n_z=1`$ is the $`2p_0`$ orbital. Another possible orbital into which the $`4f_3`$ wave function could evolve is the $`2s`$ state. For the hydrogen atom or hydrogen-like ions in a magnetic field the $`2p_0`$ is stronger bound than the $`2s`$ orbital. On the other hand, owing to the electron screening in multi-electron atoms in field-free space the $`2s`$ orbital tends to be more tightly bound than the $`2p_0`$ orbital. Thus, two states i.e. $`1s2p_02p_13d_2`$ and $`1s2s2p_13d_2`$ are candidates for becoming the ground state in the $`S_z=2`$ set when we lower the field strength coming from the high field situation. The numerical calculations show that the first crossover of the $`S_z=2`$ subset takes place between the $`1s2p_13d_24f_3`$ and $`1s2p_02p_13d_2`$ configurations (figure 1). On the other hand, the calculations show that even earlier (i.e. at higher magnetic field strengths) the global ground state acquires the total spin $`S_z=1`$ due to a crossover of the energy curve of the $`1s2p_13d_24f_3`$ configuration with that of the configuration $`1s^22p_13d_2`$ (which is the local ground state for the $`S_z=1`$ subset in the high-field limit). For the fields below this point $`\gamma =4.567`$ the ground state electronic configurations of the beryllium atom belong to the subset $`S_z=1`$. This means that the beryllium atom has only one fully spin polarised ground state configuration (as mentioned above).

The electronic configurations $`1s^22p_13d_2`$ and $`1s2p_13d_24f_3`$ differ by the replacement of the spin down $`4f_3`$ orbital through the spin up $`1s`$ orbital and according to the argumentation presented in the previous section the $`1s^22p_13d_2`$ represents the local ground state configuration for the subset $`S_z=1`$ in the limit $`\gamma \mathrm{}`$. Analogous arguments to that presented in the previous paragraph provide the conclusion, that in the process of decreasing field strength the $`1s^22p_13d_2`$ ground state electronic configuration can be replaced either by the $`1s^22s2p_1`$ or by the $`1s^22p_02p_1`$ configuration. The numerical calculations show, that the curve $`E_{1s^22s2p_1}(\gamma )`$ intersects the curve $`E_{1s^22p_13d_2}(\gamma )`$ at a higher magnetic field ($`\gamma =0.957`$) than $`E_{1s^22p_02p_1}(\gamma )`$ crosses $`E_{1s^22p_13d_2}(\gamma )`$. The difference with respect to the order of the local ground state configurations in the subsets $`S_z=2`$ and $`S_z=1`$ stems from the difference in the magnetic field strengths characteristic for the crossovers in these subsets. At moderate field strengths ($`S_z=1`$) the influence of the Coulomb fields of the nucleus and electrons prevails over the influence of the magnetic field and make the energy of the $`2s`$ orbital lower than that of the $`2p_0`$ orbital. On the other hand, at stronger fields characteristic for the subset $`S_z=2`$ the energies of these orbitals are governed mostly by the magnetic field and, in result, the energy of the $`2p_0`$ orbital becomes lower than the energy of the $`2s`$ orbital.

From our simple qualitative considerations we can conclude, that the configuration $`1s^22s2p_1`$ is the local ground state configuration of the subset $`S_z=1`$ for the weak field case, i.e. for $`\gamma 0`$. Indeed, when we construct such a configuration, the first three electrons go to orbitals $`1s`$ and $`2s`$ forming the $`1s^22s`$ configuration with $`S_z=1/2`$. The fourth electron must then have the same spin as the $`2s`$ orbital electron to obtain the total spin value $`S_z=1`$. Thus, the lowest orbital which it can occupy is the $`2p_1`$. Therefore, there are two local ground state configurations in the subset $`S_z=1`$ and they both represent the global ground state for some ranges of the magnetic field strengths.

The necessary considerations for the subset $`S_z=0`$ are quite simple. At $`\gamma =0`$ and, evidently, for very weak fields the ground state of the beryllium atom has the configuration $`1s^22s^2`$. We can expect, that when increasing the magnetic field strength, the next lowest state with $`S_z=0`$ will be the $`1s^22s2p_1`$ configuration with opposite directions of the spins of the $`2s`$ and $`2p_1`$ electrons. But both contributions, the Zeeman spin term and the electronic exchange make the energy of this state higher than the energy of the state $`1s^22s2p_1`$ with the parallel orientation of the spins of the $`2s`$ and $`2p_1`$ electrons (i.e. $`S_z=1`$) considered above. The calculated energies for these states are presented in figure 1. Thus, the beryllium atom has one ground state electronic configuration $`1s^22s^2`$ with the total spin $`z`$-projection $`S_z=0`$. This state is the global ground state for the magnetic field strengths between $`\gamma =0`$ and $`\gamma =0.0412`$. Above this point the ground state configuration is $`1s^22s2p_1`$ with $`S_z=1`$.

Summarising the results on the ground state configurations of the beryllium atom we can state that depending on the magnetic field strength this atom has four different electronic ground state configurations. For $`0\gamma <0.0412`$ the ground state configuration coincides with the field-free ground state configuration $`1s^22s^2`$ which has zero values for the total magnetic quantum number $`M`$ and spin projection $`S_z`$. The following are two ground state configurations with $`S_z=1`$: $`1s^22s2p_1`$ ($`M=1`$) for $`0.0412<\gamma <0.957`$ and $`1s^22p_13d_2`$ ($`M=3`$) for $`0.957<\gamma <4.567`$. For $`\gamma >4.567`$ the ground state configuration is $`1s2p_13d_24f_3`$ with $`S_z=2`$ and $`M=6`$. The complete results of the investigations of the sequence of the ground state configurations of the Be atom are presented in table I which contains the critical values of $`\gamma `$ at which the crossovers of different ground state configurations take place.

The next aim of this section is the corresponding investigation of the ground state configurations of the ion $`\mathrm{Be}^+`$. The field-free ground state of this ion corresponds to the $`1s^22s`$ configuration ($`S_z=1/2`$ and $`M=0`$). In the opposite case $`\gamma \mathrm{}`$ the ground state is obviously given by the $`1s2p_13d_2`$ configuration ($`S_z=3/2`$ and $`M=3`$). Thus, we need to investigate only two different subsets of electronic ground state configurations: $`S_z=1/2`$ and $`S_z=3/2`$. The energy curves which are necessary for this investigation are presented in figure 2. The subset $`S_z=1/2`$ contains only two possible ground state configurations $`1s^22s`$ and $`1s^22p_1`$. The latter is the local ground state configuration for this subset in the limit $`\gamma \mathrm{}`$. The curves $`E_{1s^22s}(\gamma )`$ and $`E_{1s^22p_1}(\gamma )`$ intersect at $`\gamma =0.3185`$ and above this point $`E_{1s^22p_1}<E_{1s^22s}`$. In the subset $`S_z=3/2`$ we have to consider the configurations $`1s2p_02p_1`$ and $`1s2s2p_1`$ along with the high-field ground state configuration $`1s2p_13d_2`$. But the numerical calculations show that the energies of both $`1s2p_02p_1`$ and $`1s2s2p_1`$ lie above the energy of the $`1s2p_13d_2`$ configuration at the intersection point ($`\gamma =4.501`$) between $`E_{1s2p_13d_2}(\gamma )`$ and $`E_{1s^22p_1}(\gamma )`$. Thus, the ion $`\mathrm{Be}^+`$ has three different electronic ground state configurations in external magnetic fields: for $`0\gamma <0.3185`$ it is $`1s^22s`$ ($`S_z=1/2`$ and $`M=0`$), then for $`0.38483<\gamma <4.501`$ it is $`1s^22p_1`$ ($`S_z=1/2`$ and $`M=1`$) and for all the values $`\gamma >4.501`$ the ground state configuration is $`1s2p_13d_2`$ ($`S_z=3/2`$ and $`M=3`$). These results are summarised in table II. The set of the electronic ground state configurations for the $`\mathrm{Be}^+`$ ion appears to be qualitatively the same as for the lithium atom . The field strengths for the corresponding transition points are roughly two times higher for the $`\mathrm{Be}^+`$ ion than for the Li atom.

## V Selected quantitative aspects

In tables III and IV we present the total energies of the four ground state electronic configurations of the beryllium atom and the three ground state electronic configurations of the ion $`\mathrm{Be}^+`$, respectively. These data cover a very broad range of the field strengths from $`\gamma =0`$ and very weak magnetic fields starting with $`\gamma =0.001`$ up to extremely strong fields $`\gamma =10000`$. The latter value of the field strength can be considered as a rough limit of applicability of the non-relativistic quantum equations to the problem (see below). The corresponding data on the $`\mathrm{Be}^+`$ ion can be found in tables II and IV.

So far there exist three works which should be mentioned in the context of the problem of the beryllium atom in strong magnetic fields. Ref.  deals with the $`1s^22s^2`$ state of this atom in fields $`0\gamma 1000`$ and ref.  investigates the ground state energies of atoms with nuclear charge number $`Z10`$ in the high-field, i.e. fully spin polarised regime. Both these works contain calculations carried out by the method used in the current work and do not represent a basis for comparison. The comparison of our results with an adiabatic Hartree-Fock calculation of atoms with $`Z10`$  is presented in  and we can briefly summarise this comparison for two values of the magnetic field strengths: for $`B_{12}=0.1`$ (i.e. $`B=0.1\times 10^{12}`$G) our result is $`E=0.89833`$keV whereas ref.  yields $`E=0.846`$keV; for $`B_{12}=5`$ (i.e. $`B=5\times 10^{12}`$G) our result is $`E=3.61033`$keV, whereas ref.  yields $`E=3.5840`$keV. This comparison allows us to draw the conclusion of a relatively low precision of the adiabatic approximation for multi-electron atoms even for relatively high magnetic fields.

In figure 3 we present the ionization energy $`E_{\mathrm{ion}}`$ of the beryllium atom depending on the magnetic field strength. This continuous dependence is divided into six parts corresponding to different pairs of the ground state configurations of the Be atom and $`\mathrm{Be}^+`$ ion involved into the ionization energy. The five vertical dotted lines in figure 3 mark the boundaries of these sections. The alteration of the sections of growing and decreasing ionization energy originates from different dependencies of the total energies of the Be and $`\mathrm{Be}^+`$ on the magnetic field strength for different pairs of the ground state configurations of these two systems. One can see the sharp decrease of the ionization energy between the crossovers (4) and (5). This behaviour is due to the fact that $`E_{\mathrm{ion}}`$ is determined in this section by the rapidly decreasing total energy of the state $`1s2p_13d_2`$ of the $`\mathrm{Be}^+`$ ion (figure 2) and by the energy of the Be atom in the state $`1s^22p_13d_2`$ which is very weakly dependent on the field strength (figure 1). Another remarkable feature of the curve $`E_{\mathrm{ion}}(\gamma )`$ is its behaviour in the range of field strengths between the transitions (2) and (3). The ionization energy in this region contains a very shallow maximum and in the whole section it is almost independent on the magnetic field. Thus, the ionization energy is stationary in this regime of field strengths $`\gamma =0.30.5`$ a.u. typical for many magnetic white dwarfs .

The above-discussed properties are based on the behaviour of the total energy of the Be atom and $`\mathrm{Be}^+`$ ion. On the other hand, the behaviour of the wavefunctions and many intrinsic characteristics of atoms in external magnetic fields are associated not with the total energy, but with the binding energies of separate electrons (2) and the total binding energy of the system

$`E_\mathrm{B}={\displaystyle \underset{\mu =1}{\overset{N}{}}}(m_\mu +|m_\mu |+2s_{z\mu }+1)\gamma /2E`$ (3)
where $`N`$ is the number of electrons. The binding energies of the ground state electronic configurations of Be and $`\mathrm{Be}^+`$ depending on the magnetic field strength are presented in figures 4 and 5. These dependencies at very strong magnetic fields may illustrate our considerations of the previous sections. One can see in figure 4 that the high-field ground state $`1s2p_13d_24f_3`$ is not the most tightly bound state of the beryllium atom. For all the values of the magnetic fields considered in this paper its binding energy is lower than that of states $`1s^22s2p_1`$ and $`1s^22p_13d_2`$ and for $`\gamma <100`$ it is lower than $`E_{\mathrm{B1}s^22s^2}`$. The latter circumstance can be easily explained by the fact that the $`1s^22s^2`$ configuration contains two tightly bound orbitals $`1s`$ whereas the $`1s2p_13d_24f_3`$ possess only one such orbital. However, with increasing magnetic field strengths the contribution of the group $`2p_13d_24f_3`$ to the binding energy turns out to be larger than that of the $`1s2s^2`$ group. Analogously we can expect $`E_{\mathrm{B1}s2p_13d_24f_3}>E_{\mathrm{B1}s^22s2p_1}`$ at some very large fields $`\gamma >10000`$. On the other hand, it is evident that the state $`1s2p_13d_24f_3`$ must be less bound than $`1s^22p_13d_2`$ because both these configurations are constructed of orbitals with binding energies, logarithmically increasing as $`\gamma \mathrm{}`$, but the $`1s^22p_13d_2`$ contains an additional $`1s`$ orbital, which is more tightly bound than $`4f_3`$ at arbitrary field strengths. The plot for the $`\mathrm{Be}^+`$ ion (figure 5) illustrates the same features and one can see in this figure nearly parallel curves $`E_{\mathrm{B1}s^22p_1}(\gamma )`$ and $`E_{\mathrm{B1}s2p_13d_2}(\gamma )`$ in the strong field regime.

Figures 6 and 7 allow us to add some details to the considerations of the previous section. These figures present spatial distributions of the total electronic densities for the ground state configurations of the beryllium atom and its positive ion, respectively. These pictures allow us to gain insights into the geometry of the distribution of the electronic density in space and in particular its dependence on the magnetic quantum number and the total spin. The first pictures in these figures present the distribution of the electronic density for the ground state for $`\gamma =0`$. The following pictures show the distributions of the electronic densities for values of the field strength which mark the boundaries of the regimes of field strengths belonging to the different ground state configurations. For the high-field ground states we present the distribution of the electronic density at the crossover field strength and at $`\gamma =500`$. For each configuration the effect of the increasing field strength consists in compressing the electronic distribution towards the $`z`$ axis. However the crossovers of ground state configurations involve the opposite effect due to the fact that these crossovers are associated with an increase of the total magnetic quantum number $`M`$.

In the first rows of figures 6 and 7 one can see a dense core of $`1s^2`$ electrons inside the bold solid line contour and a diffuse distribution of $`2s`$ electrons outside this core. The prolate shape of the bold solid line contour in the first plot of the figure 6 ($`1s^22s^2`$, $`\gamma =0`$) reflects the non-spherical distribution of the $`2s`$ electrons in our calculations or the admixture of the $`1s^22p_0^2`$ configuration to the $`1s^22s^2`$ one from the point of view of the multi-configurational approach .

Some additional issues concerning the results presented above have to be discussed. First, our HF results do not include the effects of correlation. To take into account the latter would require a multi-configurational approach which goes beyond the scope of the present paper. We, however, do not expect that the correlation energy changes our main conclusions like, for example, the fact of the crossovers with respect to the different ground states configurations. With increasing field strength the effective one particle picture should be an increasingly better description of the wave function and the percentage of the correlation energy should therefore decrease (see ref. for an investigation on this subject). Two other important issues are relativistic effects and effects due to the finite nuclear mass. Both these points are basically important for very high magnetic field strengths and they have been discussed in ref.. For the systems Be and $`\mathrm{Be}^+`$ and for most of the field strengths considered here these effects result in minor corrections to the energy.

## VI Summary and conclusions

We have applied our 2D mesh Hartree-Fock method to the magnetised neutral beryllium atom and beryllium positive ion. The method is flexible enough to yield precise results for arbitrary field strengths and our calculations for the ground and several excited states are performed for magnetic field strengths ranging from zero up to $`2.350510^9`$T ($`\gamma =10000`$). Our considerations focused on the ground states and their crossovers with increasing field strength. The ground state of the beryllium atom undergoes three transitions involving four different electronic configurations. For weak fields up to $`\gamma =0.0412`$ the ground state arises from the field-free ground state configuration $`1s^22s^2`$ with the total spin $`z`$-projection $`S_z=0`$. With increasing strength of the field two different electronic configurations with $`S_z=1`$ consequently become the ground state: $`1s^22s2p_1`$ and $`1s^22p_13d_2`$. At $`\gamma =4.567`$ the last crossover of the ground state configurations takes place and for $`\gamma >4.567`$ the ground state wavefunction is represented by the high-field-limit fully spin polarised configuration $`1s2p_13d_24f_3`$, $`S_z=2`$.

For the ion $`\mathrm{Be}^+`$ we obtain three different ground state configurations possessing two values of the spin projection. For fields below $`\gamma =0.3185`$ the ground state electronic configuration has the spin projection $`S_z=1/2`$, magnetic quantum number $`M=0`$ and qualitatively coincides with the zero-field ground state configuration $`1s^22s`$. Between $`\gamma =0.3185`$ and $`\gamma =4.501`$ the ground state is represented by another configuration with $`S_z=1/2`$, i.e. $`1s^22p_1`$ ($`M=1`$). Above the point $`\gamma =4.501`$ the fully spin polarised high-field-limit configuration $`1s2p_13d_2`$ ($`S_z=3/2`$) is the actual ground state of the $`\mathrm{Be}^+`$ ion. Thus, the sequence of electronic ground state configurations for the $`\mathrm{Be}^+`$ ion is similar to the sequence for the Li atom . We present detailed tables of energies of the ground state configurations for Be and $`\mathrm{Be}^+`$.

For Be and $`\mathrm{Be}^+`$ we have presented also the binding energies of the ground state configurations dependent on the magnetic field strength and maps of electronic densities for these configurations. For the Be atom we present its ionization energy dependent on the field strength.

Our investigation represents the first conclusive study of the ground state of the beryllium atom and $`\mathrm{Be}^+`$ ion for arbitrary field strengths. For the Be atom we have obtained a new sequence of electronic configurations with increasing field strength. This sequence does not coincide with any such sequences obtained previously for other atoms and ions and could not be predicted even qualitatively without detailed calculations. Putting together what we currently know about ground states of atomic systems in strong magnetic fields we can conclude that the H, He, Li, Be, C, $`\mathrm{He}^+`$, $`\mathrm{Li}^+`$ and $`\mathrm{Be}^+`$ ground states have been identified. For other atoms and multiple series of ions the question about the ground state configurations is still open.

Figure Captions

Figure 1. The total energies (in atomic units) of the states of the beryllium atom as functions of the magnetic field strength considered for the determination of the ground state electronic configurations. The field strength is given in units of $`\gamma =(\frac{B}{B_0})`$,$`B_0=\mathrm{}c/ea_0^2=2.350510^5`$T.

Figure 2. The total energies (in atomic units) of the states of the beryllium positive ion as functions of the magnetic field strength considered for the determination of the ground state electronic configurations. The field strength is given in units of $`\gamma =(\frac{B}{B_0})`$,$`B_0=\mathrm{}c/ea_0^2=2.350510^5`$T.

Figure 3. Be atom ground state ionization energy $`E_I`$. Transition points are marked by broken vertical lines. The sequence of the transitions are (from left to right): 1. Be: $`1s^22s^21s^22s2p_1`$; 2. $`\mathrm{Be}^+`$: $`1s^22s1s^22p_1`$; 3. Be: $`1s^22s2p_11s^22p_13d_2`$. 4. $`\mathrm{Be}^+`$: $`1s^22p_11s2p_13d_2`$; 5. Be: $`1s^22p_13d_21s2p_13d_24f_3`$. Crossovers (4) and (5) take place at relatively close values of $`\gamma `$ and are not resolved in the figure.

Figure 4. The binding energies (in atomic units) of the ground state electronic configurations of the Be atom depending on the magnetic field strength. The field strength is given in units of $`\gamma =(\frac{B}{B_0})`$, $`B_0=\mathrm{}c/ea_0^2=2.350510^5`$T.

Figure 5. The binding energies (in atomic units) of the ground state electronic configurations of the $`\mathrm{Be}^+`$ ion depending on the magnetic field strength. The field strength is given in units of $`\gamma =(\frac{B}{B_0})`$, $`B_0=\mathrm{}c/ea_0^2=2.350510^5`$T.

Figure 6. Contour plots of the total electronic densities for the ground state of the beryllium atom. For neighbouring lines the densities are different by a factor of 2. The coordinates $`z`$, $`x`$ as well as the corresponding field strengths are given in atomic units. Each row presents plots for a ground state configuration at its lower (left) and upper (right) intersection points. Rows: 1. $`1s^22s^2`$: $`\gamma =0`$ and $`\gamma =0.0412`$; 2. $`1s^22s2p_1`$: $`\gamma =0.0412`$ and $`\gamma =0.957`$; 3. $`1s^22p_13d_2`$: $`\gamma =0.957`$ and $`\gamma =4.567`$; 4. $`1s2p_13d_24f_3`$: $`\gamma =4.567`$ and $`\gamma =500`$.

Figure 7. Contour plots of the total electronic densities for the ground state of the beryllium positive ion. For neighbouring lines the densities are different by a factor of 2. The coordinates $`z`$, $`x`$ as well as the corresponding field strengths are given in atomic units. Each row presents plots for a ground state configuration at its lower (left) and upper (right) intersection points. Rows: 1. $`1s^22s`$: $`\gamma =0`$ and $`\gamma =0.3185`$; 2. $`1s^22p_1`$: $`\gamma =0.3185`$ and $`\gamma =4.501`$; 3. $`1s2p_13d_2`$: $`\gamma =4.501`$ and $`\gamma =500`$.


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# A comparison of light and velocity variations in Semiregular variables

## 1 Introduction

The first discovery of semiregular light variation for a red giant ($`\mu `$ Cep) dates to 1782 (see Burnham Burnham78 (1978) for a historical review). Since that time an enormous amount of light curve data has been collected, with most of the data for large amplitude late-type variable (miras) coming from amateur astronomers. For the lower amplitude late-type variables a distinct group has been assigned, the semiregular variables (SRVs; Kholopov et al. 1985– (88), GCVS4).

In this paper we will focus on the semiregular subclasses SRa and SRb only, and exclude SRc (supergiants) and SRd (yellow giants). A comprehensive discussion of the properties of SRas and SRbs has been given by Kerschbaum & Hron (KH92 (1992), KH94 (1994)). The SRVs are evolved stars, probably located on the AGB; however their evolutionary status on the AGB is still a matter of debate (e.g. Lebzelter & Hron LH99 (1999)). The bluer SRVs, which typically also have the shorter periods, show less mass loss and no indications for thermal pulses. The redder SRVs have longer periods, and can show mass loss comparable to the miras.

The cause of the irregularities in the light variations of the SRVs is far from being understood. Recently, empirical evidence has been presented for multiple period changes (Mattei et al. MFH98 (1998), Kiss et al. KSCM99a (1999)), which may be due to many (2 or more) simultaneously excited modes of pulsation. The observed mode changes in several semiregular stars (Cadmus et al. CWSM91 (1991), Percy & Desjardnis PD96 (1996), Bedding et al. BZJF98 (1998), Kiss et al. KSCM99a (1999)) strongly suggest a pulsational origin for the multiperiodic nature. However, other explanations, e.g. chaotic phenomena (Aikawa Aikawa87 (1987), Icke et al. IFH92 (1992)) perhaps in combination with an interplay of excited modes of pulsation (Buchler & Goupil BG88 (1988)) or coupling of rotation and pulsation (Barnbaum et al. BMK95 (1995)) have been suggeested in the literature. One has to be aware that all of these mechanisms may simply be cases of ‘chaos’ (see e.g. Buchler & Kolláth BK00 (2000)). Further explanations include dust-shell dynamics (Höfner et al. HFD95 (1995)) or large convective cells (Antia et al. ACN84 (1984)). Observed spatial asymmetries in some Mira variables (Karovska Karovska99 (1999)) could imply the possibility of non-radial oscillations. This was also discussed as an explanation for the amplitude modulation of the SRb-type variable RY UMa (Kiss et al. KSSM99b (2000)).

A problem in understanding the nature of the SRVs is that nearly all observations have been of visual colors. To develop a physical model for the SRV changes, monitoring of time variability of other parameters like velocity or temperature variations is needed. One approach is to monitor the velocity variations of SRVs closer to the pulsation driving zone through time-series high-resolution infrared spectroscopy. Hinkle et al. (HLS97 (1997)) and Lebzelter (Lebzelter99 (1999)) reported on time-series high-resolution spectroscopy of second overtone and high excitation first overtone CO lines located in an opacity minimum around 1.6 $`\mu `$m. However, in both papers only phase information (relative to a close light curve maximum) was used to search for regularities in the velocity variations and to derive an amplitude of the velocity curve. As the variations in SRVs are far from being regular both in the sense of period length as well as amplitude, a phase estimated in this way may significantly misrepresent the behavior of the light curve.

A direct comparison between light and velocity changes has been done for the mira variable $χ$ Cyg (Hinkle et al. HHR82 (1982)). The velocity curves of miras are all similar and discontinuous with an amplitude of 20 to 30 km/s. Line doubling is observed around maximum light, and at that phase typically both maximum and minimum velocity occur. Around phase 0.4, i.e. shortly before light minimum, the velocity curve reaches the center-of-mass velocity. This point in the variability cycle might therefore be related to the maximum expansion of the layer producing the CO lines used to derive the velocity curve. Other miras show similar results; the velocity amplitudes of SRVs are significantly less (Hinkle et al. HSH84 (1984), Hinkle et al. HLS97 (1997)).

This paper is dedicated to the irregularities. We will compare simultaneously measured light and velocity curves to correlate the irregularities. The velocity variations represent the movement of atmospheric layers due to stellar pulsation. In this way we will investigate whether the irregularities in the light curve are due to nonregular pulsation or due to surface structures like active regions or velocity fields introduced by convective cells.

## 2 Observations

### 2.1 Velocity variations

Most of the velocity data of SRVs that will be discussed have been published elsewhere (Hinkle et al. HLS97 (1997), Lebzelter Lebzelter99 (1999)). We selected stars that have a reasonable number of velocity and light curve measurements. For comparison we have also included the short period mira RT Cyg. This star has a period similar to the SRVs but with a significantly larger amplitude in V. The velocity amplitude is also similar to that of other miras (Lebzelter et al. LHH99 (1999)). The final sample covers a large range in period and amplitude. Both types, SRa and SRb, are included. Table 1 gives an overview on the origin of the data and the instruments used to obtain them as well as fundamental properties of the stars.

FTS spectra were obtained over a broad wavelength interval always covering the entire 1.6 $`\mu `$m H window and frequently the entire 1.6-2.5 $`\mu `$m H and K region. We present a single velocity from these measurements. The Coudé Feed spectrograph with the NICMASS detector covers a very small spectral region, about 2 percent of the H band window (Lebzelter Lebzelter99 (1999)). The Coudé Feed observations were always obtained in two wavelength regions, both around 1.6 $`\mu `$m, that were analyzed separately. In the figures of this paper these two sets of NICMASS observations will be marked by two different symbols.

Previously unpublished velocity data for the semiregular variable V450 Aql are also presented. Observations were obtained with the FTS at the 4 m Mayall telescope on Kitt Peak. The data are listed in Table 2. Details on the data reduction techniques can be found in Hinkle et al. (HHR82 (1982)). The excitation temperature and column density were derived from the CO lines for two observations as described in Hinkle et al. (HHR82 (1982)). As has been found for other similar SRVs, the uncertainty of these numbers (Texc=3300$`\pm `$200 and log(NL\[CO\])=22.8$`\pm `$0.1) is too large to allow derivation of stellar variations in low amplitude variables.

Some confusion is found in the literature concerning the spectral type of V450 Aql. Most authors agree that the spectral type is M5 to M5.5III (e.g. Keenan & McNeil KM89 (1989)), while the Hipparcos Input Catalogue lists M8V, apparently based on a measurement by McCuskey (McCuskey49 (1949)). From its IRAS colours V450 Aql clearly belongs to the blue SRVs (Kerschbaum & Hron KH92 (1992)).

The literature values for the radial velocity of V450 Aql scatter between $``$52 km/s (Feast, Woolley & Yilmaz FWY72 (1972)) and $``$50.6 km/s (Jones & Fisher JF84 (1984)). We will use an average value of $``$51.3 km/s. All velocity measurements we obtained for this object (Table 2) are slightly below this literature value. V450 Aql therefore exhibits the same behavior found already for a number of SRVs by Lebzelter (Lebzelter99 (1999)), namely a systematic shift between the literature values and the measured CO velocities.

### 2.2 Light curve data

The measurement and long-term monitoring of long-period variable magnitudes is one field in astronomy where the contribution of amateur astronomers is crucial. The investigation presented in this paper was made possible by the rich data base of individual magnitude estimates provided by associations of amateur astronomers. Three sources of visual data were utilized, namely those of the Association Francaise des Observateurs d’Etoiles Variables (AFOEV111ftp://cdsarc.u-strasbg.fr/pub/afoev), the Variable Star Observers’ League in Japan (VSOLJ222http://www.kusastro.kyoto-u.ac.jp/vsnet/gcvs) and the American Association of Variable Star Observers (AAVSO International Database which includes part of AFOEV and VSOLJ observations). The possible effects of overlapping data series (i.e. the common estimates can be included twice or thrice) were avoided, because where the (most complete) AAVSO data were available we did not mix them with the other ones. On the other hand, there are practically no common observations in the AFOEV and VSOLJ data base.

In order to decrease the effects of the observational scatter, we applied similar data handling as used in Kiss et al. (KSCM99a (1999)). That means data averaging in 5- or 10-day bins depending on the actual period value. Further noise-filtering was done by applying a Gaussian smoothing with a FWHM of 4 and 8 days (80 percent of the bin). This was necessary in the very low-amplitude regime, where the usual accuracy of individual estimates (about $`\pm `$0.3 mag) would obscure the light variations. The use of this smoothing was illustrated in a comparison with simultaneous photoelectric measurements (see Fig. 2 in Kiss et al. KSCM99a (1999)) and turned out to be very effective in the case of light curves with numerous and densely distributed data. The estimated precision (in the visual system) is somewhat better than 0.1 mag. However, since there are no independent and simultaneous well-calibrated photometric data, the accuracy can only be estimated.

## 3 Results

In Figs. 1 to 9 we plotted the velocity variations on top of the light variations. For some stars single velocity data points from a few years earlier exist. These were not included in the plots to allow for a larger scale on the time axis. A mean velocity of the star – when available – has been subtracted from the velocity values. The velocity used for subtraction is given in the figure caption. Lebzelter (Lebzelter99 (1999)) found that thermal CO velocities and other values from the literature all appeared to share the same property, i.e. a systematic offset in the sense that the IR CO lines are blueshifted for all or a large part of the lightcycle. We will come back to this point in the discussion of the results. Note that some of these stellar velocities have been derived from blue/optical spectra and may therefore not be representative of the center-of-mass velocity. For miras it has been shown that the blue/optical velocities are shifted several km s-1 positive of the center-of-mass velocity (Reid Reid76 (1976), Hinkle & Barnes HB79 (1979)). Wallerstein & Dominy (WD88 (1988)) found for 5 semiregular variables without H2O masers that on the average there is no velocity shift between optical and thermal (=systemic) velocity. However, for 4 SRVs in their sample showing H2O maser emission a difference vthermal $``$ voptical of $``$1.3 km/s was found. It is therefore not clear whether the optical velocity is representative for the center-of-mass velocity or not.

However, as thermal CO velocities are missing for many objects, the velocities used here are the only external source of velocity information available. Keeping the above mentioned uncertainty in mind we will use this velocity value as systemic velocity. We note that an investigation of a systematic velocity shift between blue and thermal CO velocities is still missing for semiregular variables. To avoid confusion we will add a remark on the source of the velocity in the figure caption (thermal CO or blue/optical). For the reference of each velocity we refer to the paper listed in Table 1.

The velocities have been plotted in reverse order (largest velocity at the bottom) for the sake of an easier comparison of velocity and light variations. Throughout this paper positive velocity relative to the systemic velocity means that the material is moving toward the star and hence away from the observer. Furthermore the scale of the velocity axis has been adjusted to have an overlap between velocity and light curve.

It is obvious that the light and velocity variations are well correlated in all objects of our sample. Some – but not all – changes in the light amplitude are well represented in the behavior of the velocity curve as well. All stars reach their smallest difference to the systemic velocity at or close to light minima, while the minimum velocities are correlated with light maxima.

V450 Aql exhibits velocity changes with an amplitude of about 1.6 km/s. This is the smallest variation in our sample and one of the smallest among the stars for which Hinkle and collaborators monitored CO velocities. The accuracy of the velocity measurements is high enough to ensure that the star is truly variable in velocity. However, due to the small amplitude the uncertainties in the light curve and the sampling of our velocity measurements makes comparison of light and velocity curve rather difficult (Fig. 1). Although it seems like V450 Aql behaves the same way as all the other stars, even the opposite behavior (i.e. maximum velocity at maximum light) cannot be excluded.

Line doubling is present in the short period mira RT Cyg (Fig. 5) significantly before the visual light maximum. If we compare the behavior of this star with the velocity curve of $`\chi `$ Cyg, we have to keep in mind that RT Cyg has a very symmetric light curve compared to its long period counterpart. The slight phase shift between the minimum velocity and the light maximum found in $`\chi `$ Cyg is not visible in RT Cyg. However, it is possible that the phase coverage is not adequate to detect such a small shift (which we would expect to be only a few days due to RT Cyg’s short period). Light curve data do not allow a determination of the exact date of minimum around JD 2446200. Still the line doubling observation with the maximum velocity observed seems to be located clearly after the light minimum in agreement with the pattern seen in $`\chi `$ Cyg. The single velocity measurement two cycles later fits very well onto the light curve as well indicating that the correlation of light and velocity curve is not limited to the well covered period.

The data for SV Cas (Fig. 2) also merit further comments. The behavior of this star was difficult to interpret without the light curve. Plotting all data into one cyle made Hinkle et al. (HLS97 (1997)) suspect that the star might have a velocity curve similar to the miras, i.e. discontinuous. Our result shows that this interpretation is not necessary, because the velocity variations follow the semiregular light variations quite well. It was incomplete phase coverage of the velocity observations that led to the misinterpretation. The three maxima visible in Fig. 2 give a mean period of only 237 days, somewhat less than the GCVS4 value used by Hinkle et al.

The comparison of parallel velocity and light variations is of similar importance for the understanding of the velocity variations in the case of ST Her (Fig. 8). Lebzelter (Lebzelter99 (1999)) assumed a phase shift between the velocity measurements around JD 2450150 and earlier data points to explain that the velocities did not fit into a simple phase diagram. Fig. 8 shows that this assumption was correct and that the star is not following its mean period around that day. However, the velocities around that time fit well onto the observed light curve.

For four additional stars (RV Boo, RR CrB, X Her, and TT Dra) velocities are available but good light curves are not, making a detailed comparison, as for the stars in Table 1, impossible. Using available light curves, we attempted to confirm that these stars behave as the stars with good light curves. All of them seem to exhibit the same kind of correlation between light and velocity changes.

## 4 Discussion

### 4.1 The relation between light and velocity changes

From the figures it is obvious that the light and velocity changes in semiregular variables are correlated. Most of the light curve irregularities, especially variability in the length of a cycle, are physically linked to a ”semiregular” velocity curve. A relation between the size of light and velocity change is indicated by comparison of the velocity amplitude and light amplitude listed in GCVS4 (Hinkle et al. HLS97 (1997)). By using the light curves there is the possibility for a more direct comparison of these two quantities.

Might it be possible to quantify the qualitative impression of the relation between light and velocity changes? Such an attempt is of course restricted by the limited accuracy both in the light curve and in the velocity data, and the small time span covered by the observations. Therefore we consider the following result as preliminary. The comparison of light and velocity amplitudes by Hinkle et al. (HLS97 (1997)) gives a mean ratio between light and velocity change of approximately 4 km/s/mag for the semiregular variables. However, our comparison of simultaneously obtained velocity and light measurements shows that the ratio ranges from 3 to 7 km/s/mag. (For V450 Aql and g Her we did not derive this quantity as velocity and light changes do not correlate as well as the other objects in our sample.) Most of the scatter will originate from the lower time resolution of the velocity data leaving considerable uncertainty in shifting and scaling the velocity curve onto the light curve. While the order of the mean value of both investigations is the same, the large scatter we found in the more detailed comparison indicates a more complex relation between velocity and light change as the latter will be influenced by other parameters, for example temperature variations. Data on bolometric light variations and simultaneous information on the temperature change would be necessary to allow a better quantification of such a relation. Furthermore, due to the obvious changes from cycle-to-cycle the definition of a mean amplitude and an amplitude range will be the more appropriate parameter.

Cummings et al. (CHKG98 (1998)) presented high-precision relative radial velocities measured in the optical wavelength region for 31 red giants. They also made broad-band photometric observations to differentiate between possible causes of velocity variations. The observed light and radial velocity variations were either in inverted phase, or shifted by a significant percentage (up to 30-40%) of the cycle-length. What they found is in good agreement with our results.

### 4.2 Indications for the cause of the variability

When identifying the mechanism responsible for the observed variations two features visible in the data must be taken into account. First, all SRVs show their maximum velocity at light minimum and their minimum velocity at light maximum. Second, most of the SRVs investigated here show the puzzling feature that the measured CO velocities are all more negative then the stellar velocity (Lebzelter Lebzelter99 (1999)).

#### 4.2.1 Velocity shift

The observed velocity shift between the high excitation CO lines and the systemic velocity has been mentioned already in Lebzelter (Lebzelter99 (1999)). For some stars the velocity reference point has been obtained from blue-optical spectra. While it is not clear whether this spectral range is useable to determine the systemic velocity or not, we note that the same effect is observed for stars, for which the center-of-mass velocity has been derived from microwave thermal CO observations.

Several mechanisms are thinkable for producing such a velocity shift. Some of them have already been discussed by Lebzelter (Lebzelter99 (1999)). Pulsation may well produce considerable velocity shifts and asymmetries between maximum outflow and infall velocity. It has been shown from model calculations of AGB stars that traveling waves introduced by the pulsation can persist longer than one light cycle in the stellar atmosphere (e.g. Höfner & Dorfi HD97 (1997)). These effects are correlated with the strength of the pulsation. As the objects discussed here are mainly low amplitude objects it is not clear yet, if a velocity shift of correct size can be produced by pulsation alone. Models of late type pulsating stars calculated by Bowen (Bowen88 (1988)) indicate the existence of a warm ”chromospheric” layer of outflowing gas (called ”calorisphere” by Willson & Bowen WB86 (1986)). If the CO lines we use in this investigation are formed in such a layer then its outward motion may well explain the observed velocity shift. However, the high excitation CO lines are quite weak, so it is more likely that they are formed deep inside the stellar atmosphere. Furthermore, such a layer is not found in the models by Höfner & Dorfi (HD97 (1997)), therefore its existence is still a matter of debate. A further possible mechanism responsible for the velocity shift are large convective cells on the stellar surface as suggested by Lebzelter (Lebzelter99 (1999)). However, detailed modeling of variability due to stellar convection is not yet available for AGB stars.

In the following we will discuss the correlation between light and velocity changes in the light of the possible reasons accounting for the velocity shift.

#### 4.2.2 Pulsation

In this section we discuss the case when the pulsation is considered to be the dominant factor in producing stellar light and velocity changes. In the case of variations driven only by pulsation an assumption must be made to deal with the systematic difference between the observations and the center-of-mass velocity. Possible reasons have been mentioned above and in Lebzelter (Lebzelter99 (1999)). However, the further discussion does not depend on what reason is chosen.

Superficially both the light curves and radial velocity curves are in agreement with radial pulsation being the main reason for the light variations. The observed properties, e.g. radial velocity minima occurring very close to maximum light, are typical in radially pulsating stars (RR Lyrae-, high-amplitude $`\delta `$ Scuti- and Cepheid variables). In radially pulsating stars the light- and radial velocity curves are in some cases perfectly mirror images (see e.g. Bersier et al. 1994a , 1994b ). Our velocity curves are plotted in an inverted form, therefore, they show exactly the same behavior as other radial pulsators. This means that the star reaches its maximum light during the expansion.

However, such a ’mirror behavior’ suggests that the light variation is caused by radius variation only. From miras we know that the visual light change in late-type stars is dominated by the temperature change via the variations in the strengths of the TiO bands. The effect of the TiO bands is exactly the opposite way, leading to a minimum flux (in the visual) when the star is largest, i.e. has its minimum temperature. In that case a phase shift between the CO line forming layers and the layers producing the visual continuum is necessary to explain the observations reported in this paper. This is in agreement with results from present AGB star models proposing extended atmospheres where different spectral features can originate at completely different radii from the stellar center. Unfortunately, no simultaneous temperature determinations exist for the SRVs of our sample.

Accepting this pulsational approach, we estimated the order of magnitude of the relative radius variation caused by the radial motion. A well observed example is W Cygni. W Cygni’s light curve is dominated by two periods ($`P_0=240`$ days, $`P_1=130`$ days, Kiss et al. KSCM99a (1999)). These periods, their ratio and theoretical calculations by Ostlie & Cox (1986) imply the following stellar parameters: $`M=1.4M_{}`$, $`L=7000L_{}`$, $`T=3000K`$. The adopted model gives $`P_0=238`$ days and $`P_1=129`$ days for the fundamental and first overtone mode, respectively. Recent models including the coupling with convection (Xiong et al. XDC98 (1998)) give $`P_1=230`$ days and $`P_3=130`$ days (first and third overtones) for $`M=1.0M_{}`$, $`L=5000L_{}`$ and $`T=2700K`$. In either case the periods fit for a stellar radius of $`300R_{}`$. Considering the data subset around JD 2446000, the radial velocity of W Cygni changed approximately 2 km s-1 in 70 days which gives an order-of-magnitude estimate for the corresponding radial displacement about $`17R_{}`$. That is 5 percent relative radius change being a reasonable value for a radial pulsator. This is, of course, a very oversimplified estimation. We stress that several different layers with different velocities might contribute to the final CO line profiles and hence to the measured velocities. Therefore radius variations calculated from these velocity variations have to be taken with care (see e.g. Hinkle et al. HHR82 (1982) for a discussion). However, the most important consequence of our simple estimate is that radial pulsation is a realistic explanation for a set of semiregular variables.

#### 4.2.3 Convective cells

As a second approach we assume that the outer atmospheric layers do not pulsate at all. The velocity variations might then originate from convective motion. According to Schwarzschild (Schwarzschild75 (1975)) and other authors only a small number of convective cells cover the surface of an evolved red giant. Lebzelter (Lebzelter99 (1999)) suggested that they might be responsible for a systematic blueshift of the measured velocities. This is based on the assumption that we mainly see the outflowing matter which is hotter and therefore brighter than the matter flowing back onto the star. This outflow has to be by no means constant from the (distant) observers view. While the individual motion within each granule on a star like the sun will average out over the whole stellar disk, the situation is different for the red giants due to the small number of cells on the surface. Beside velocity variations within each individual cell the movement of cells on the stellar surface as well as their evolution will lead to significant variations both in light and velocity integrated over the stellar disk. Velocity variations caused by convective motion are also in agreement with the observed coincidence of maximum outflow velocity and light maximum. If the number of convective cells on the surface increases, the area of matter falling back onto the star, which forms the borders of these cells, increases. Therefore the fraction of the surface covered by infalling matter changes the brightness and the convective velocity shift in the same way. For a velocity variation within an individual convective cell the same effect is achieved as a higher velocity will carry hot matter into higher regions of the atmosphere leading to a brightening of the whole star. To quantify this, detailed simulations are needed. The time scale of the observed variations for the short period objects is in agreement with the convective time scale of about 40 days as noted by Antia et al. (ACN84 (1984)).

## 5 Variability of semiregular variables

The current data are not sufficient to determine the cause of irregular variations in late type stars. These irregular variations have been found in semiregular, irregular and mira-type variables. The irregularities found in mira velocity curves are of similar size to the velocity variations in the short period SRVs (see the data for $`\chi `$ Cyg in Hinkle et al. HHR82 (1982)) and might have a common cause.

We showed that both pulsation and convective cells can in principle produce velocity and light changes. The standard pulsation interpretation is in nice agreement with the observed correlation of velocity and light changes. On the other hand it is very difficult to estimate the size of the light and velocity variations due to convective cells without detailed modelling. The interesting feature of convective cells is the irregular variability and the systematic velocity shift they produce.

There are several features found in semiregular variables that cannot be explained without the assumption of stellar pulsation. A number of SRVs like W Hya have periods a few times the timescale estimated for convective cells. Furthermore, their rather large velocity amplitude and the crossing of the center-of-mass velocity by the velocity curve make an explanation with convective cells alone for the long period objects rather unlikely. It has also to be kept in mind that several semiregular variables at least sometimes show hydrogen emission lines of the Balmer series in their spectra. In the miras, and presumably in the SRVs, this emission component originates from shock waves in the stellar atmospheres. These shock waves are the result of global stellar pulsation, giving a strong argument for a pulsational origin for the light curve and velocity variations.

Models predict the existence of large convective cells at the surface of red giants. It is therefore very likely that the observed variability in light and velocity includes a component provided by these surface structures. This component will be found among small amplitude irregulars as well as among miras and may account for the fact that many ’nonvariable’ red giants are actually variables with small amplitudes (see e.g. Jorissen et al. JMSM97 (1997)). If one wants to explain this small amplitude variability with the help of large convective cells it is critical to know the center-of-mass velocity very accurately. Variability due to convective cells only should lead to a measured velocity smaller than the center-of-mass velocity (i.e. always outflow of matter) at all phases.

It is well known that miras do not always reach the same brightness in each light maximum. The differences (see e.g. Fig. 5) can be of the order of one magnitude. Such ’irregularities’ may be produced by processes on longer time scales than the main stellar pulsation period (e.g. Höfner & Dorfi HD97 (1997)). This illustrates that pulsation itself, even if only one mode is excited, can introduce irregularities into the light change of long period variables.

At the moment it is not possible to estimate whether convective motion can introduce the observed irregularity into the light and velocity changes alone or not. The variability of the objects with the smallest amplitudes might be explained by convective motion only. For those cases it does not seem necessary to explain the small scale variability with the help of high degree overtone modes as suggested by Percy & Parkes (PP98 (1998)). However, with the actual data available we cannot exclude regular pulsation or chaotic behavior in these objects, but we want to support the possibility of surface structures caused by convective motion as an alternative explanation.

To summarize, we think it is a reasonable approach to see the observed variability in semiregular and irregular variables as a composite of pulsation and an (additional?) irregularity introduced by, e.g., large convective cells. The importance of each of these two components will probably be very different for different objects.

A significant challenge for the late type variables is to define the regions of instability on the H-R diagram. If we want to have a chance to define the limiting parameters for the onset of pulsation and to estimate the influence of convective motion on the variability, a significantly larger sample of light and velocity curves as well as other stellar characteristics (both fundamental as well as atmospheric, for instance the occurrence of emission lines) are needed. In this context the light curves provided by amateur astronomers are of great value but they are not accurate enough to avoid ambiguities in small light curve irregularities. Therefore only photoelectric data as provided e.g. by automatic telescopes can reveal these details in the light curves. Both sources of data are needed to search for possible further components contributing to the light change of semiregular and irregular variables.

###### Acknowledgements.

This work was supported by Austrian Science Fund Project S7308 and Hungarian OTKA Grants T022259 and F022249. This research made use of the SIMBAD database operated by CDS in Strasbourg, France. In this research, we have used, and acknowledge with thanks, data from the AAVSO International Database, based on observations submitted to the AAVSO by variable star observers worldwide. We also thank similar computer services maintained by the extremely enthusiastic staff of the AFOEV and VSOLJ.