Open AccessMRCI potential curves and analytical potential energy functions of the low-lying excited states (1∏，3∏) of ZnHg
Author(s) -
Feng Gao,
ChuanLu Yang,
Xiaoyan Zhang
Publication year - 2007
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.56.2547
Subject(s) - potential energy , excited state , multireference configuration interaction , atomic physics , physics , excited electronic state , dissociation (chemistry) , bond dissociation energy , configuration interaction , wave function , quantum mechanics , chemistry , molecule
The multireference configuration interaction (MRCI) electronic energy calculations with effective core potentials have been carried out for two low-lying excited states (1∏,3∏) of ZnHg dimer. Potential energy curves (PECs) are generated. The PECs are fitted to analytical potential energy functions (APEFs) using the Murrel-Sorbie potential function. The computational equilibrium interatomic distances and dissociation energies are compared with the theoretical values available in the literature. Some important spectroscopic parameters are calculated. Based on the PECs, the vibrational levels of the two states are predicted by solving Schrdinger equation of nuclear motion.