Av. Glushkov et al., CALCULATION OF ALKALINE METAL DIMERS IN TERMS OF MODEL PERTURBATION-THEORY, Journal of structural chemistry, 39(2), 1998, pp. 179-185
The problem of calculating diatomic alkaline metal (homo- and heteronu
clear) molecules MM (M = Li Na, K, Rb, Cs) is treated in terms of a ps
eudopotential approach in the framework of a formally exact model pert
urbation theory of Rayleigh-Schrodinger type with a test zero-order po
tential. A Gell-Mann type local model potential is used as a zero-orde
r potential. The results of calculations of energy parameters, in part
icular, dissociation energies, are given; some of them were obtained f
or the first time. The calculation demonstrated that two major effects
of second-order perturbation theory: polarizing interaction of valenc
e particles across the core and mutual screening of particles must be
taken into account to achieve an acceptable accuracy of calculations.