Open AccessStudy on spectroscopic properties and molecular constants of the ground and excited states of AsCl free-radical
Author(s) -
Zhu Zun-Lüe,
Lang Jian-Hua,
Qiao Hao
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.62.113103
Subject(s) - excited state , ground state , atomic physics , dissociation (chemistry) , bond dissociation energy , physics , basis set , materials science , molecule , chemistry , quantum mechanics
The dissociation limit of AsCl free-radical is correctly determined based on group theory and atomic and molecular statics. Potential energy curves (PECs) for the ground state and several low-lying electronic excited states of AsCl free-radical are calculated using the multi-reference configuration interaction method with the basis set of aug-cc-pV5Z where the Davidson correction is considered as an approximation to full CI. Separation parameters (Re, e, ee, D0, De, Be and e) are evaluated using the PEC of AsCl. Spectroscopic parameters are compared with those reported in the literature, and excellent agreement is found between them. With the PEC of AsCl free-radical, forty vibrational states of AsCl free-radical are predicted when J=0 by numerically solving the radial Schrdinger equation of nuclear notion. For each vibrational state, the vibrational levels and inertial rotation constants are reported.