Open AccessMulti-reference calculations on the potential energy curves and spectroscopic properties of the low-lying excited states of BS+
Author(s) -
XueYan Gao,
You Kai,
Xiaomei Zhang,
Liu Yan-Lei,
Yufang Liu
Publication year - 2013
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.62.233302
Subject(s) - configuration interaction , multireference configuration interaction , excited state , ab initio , physics , atomic physics , potential energy , avoided crossing , bound state , bond dissociation energy , electronic structure , full configuration interaction , electron configuration , dissociation (chemistry) , quantum mechanics , electron , chemistry , molecule
The high-level quantum chemistry ab initio multi-reference configuration interaction method (MRCI) with reasonable aug-cc-p VQZ basis sets is used to calculate the potential energy curves of 5 -S states of BS+ radical related to the dissociation limit B+(1Sg)+S(3Pg) and B+(1Sg)+S(1D), where the ground state of X3 is determined. The spin-orbit interaction is firstly considered, which makes the calculated 5 -S states split in to 9 states. Calculated results show that avoided crossing rule exists between the states of the same symmetry. Analysis of electronic structures of -S states shows that the -S electronic states are multi-configuration in nature. Then the spectroscopic constants of the bound -S and states are obtained by solving the radial Schrdinger equation. All of these data will provide accurate information of the electron structure for further research on BS+ in theory and experiment.