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

TL;DR

This paper uses ab initio SAC-CI calculations to analyze dipole and transition dipole moments of HCl+ and HBr+ ions, revealing their behavior during dissociation and differences among low-lying states.

Contribution

It provides detailed ab initio calculations of dipole and transition dipole moments for HCl+ and HBr+ ions, highlighting their dissociation behavior.

Findings

Dipole moments vary with interatomic distance for excited states.

Transition dipole moments show maxima during initial dissociation.

Behavior differs among low-lying 2Pi-states.

Abstract

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.