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

Autor:	Gurin, Valerij S., Korolkov, Mikhael V.
Rok vydání:	2014
Předmět:	Physics - Chemical Physics
Druh dokumentu:	Working Paper
Popis:	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. Comment: 8 pages, 3 Figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1412.5999 Zobrazit plný text záznamu View this record from Arxiv