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arXiv · 1412.5999

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

Valerij S. Gurin·Mikhael V. Korolkov
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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.

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Valerij S. Gurin, Mikhael V. Korolkov. 2014-12-18. Ab initio Calculation of Dipole Moments and Transition Dipole Moments of HCl+ and HBr+ Molecular Ions. https://arxiv.org/abs/1412.5999

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