Propagator estimates of the transition characteristics for the 23 electronic states of the CH~+ ion in a wide range of internuclear distances

摘要

Based on the method of approximation of the poles and residues of the polarization propagator in the first-order multireference perturbation theory, a software package was developed, which was applied to calculate the characteristics of transitions from the ground state to 23 excited electronic states of the CH~+ ion in a range of internuclear distances R from 0.5 to 10 a.u. A comparison of the determined estimates of the transition energies with the results of calculations by means of the full configuration interaction method in the selected DZ orbital basis gives reasons to consider a balanced approximation of the energies of valence-type electronic transitions to be attainable with our method at a fixed value of R and when it is varied over a wide range. This conclusion does not apply to the estimates of the transition probabilities with our method.