Open AccessStructure and analytic potential energy function for the ground state of SiF2 molecule
Author(s) -
Jun Zhao,
Xinlu Cheng,
Xinling Yang,
Zhu Zheng-He
Publication year - 2009
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.58.5280
Subject(s) - ground state , molecule , dissociation (chemistry) , statics , potential energy , bond dissociation energy , atomic physics , physics , molecular physics , materials science , chemistry , quantum mechanics
The density function B3P86 method has been used to optimize the possible ground-state structure of SiF2 molecule. The results show that the ground state of SiF2 molecule has C2v symmetry and its electronic ground state is X1A1. The equilibrium parameters of the structure are RSi—F=0.1061 nm and De=13.8 eV. On the base of atomic and molecular reaction statics, the reasonable dissociation limit for the ground state of SiF2 molecule is determined. Then the analytic potential energy function of SiF2 molecule is derived by many-body expansion theory. The potential curves describe correctly the configurations and the dissociation energy for the SiF2 molecule.