arXiv subjects

Mikhael V. Korolkov

Publications and source records attributed to Mikhael V. Korolkov.

2 recordsLinked to original sources

arXiv2014

Ab initio Calculation of Dipole Moments and Transition Dipole Moments of HCl+ and HBr+ Molecular Ions

Electronic structure of HCl+ and HBr+ molecular ions is calculated using the symmetry-adapted-cluster configuration interaction (SAC-CI) method. In this paper, we analyse dipole moments (DM) for a series of low-lying six 2Pi-states and transition dipole moments (TDM for transitions from the ground state X2Pi to the excited 2Pi-series. Behavior of DMs with change of interatomic distances is different for these ions for the excited 2Pi-states in correspondence with different dissociation paths. TDMs reveal the pronounced maxima at the beginning steps of dissociation.

physics.chem-ph↗

arXiv2012

SAC-CI Calculation of a Series of the Lowest 2-Pi-States of HCl+ and HBr+ Ions

The symmetry-adapted-cluster configuration interaction (SAC-CI) method is used for ab initio calculation of electronic structure of HCl+ and HBr+ molecular ions. Potential energy curves (PEC) are obtained for a series of low-lying 2Pi-states starting from the ground state, X-2Pi. The PEC for both HCl+ and HBr+ reveal the corresponding asymptotic behavior beginning from the interatomic distances ~8 a0 for the first three states. These states are well separated, while a complex behavior occurs for the set of 4^2Pi-6^2Pi states with a bound character at short distances.

physics.chem-ph↗