Open AccessStudies on the potential energy curves of hydride diatomic molecules using energy consistent method
Author(s) -
Lu Guang-Hui,
Weiguo Sun,
Feng Hao
Publication year - 2004
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.53.1753
Subject(s) - diatomic molecule , potential energy , potential energy surface , atomic physics , energy (signal processing) , ground state , force constant , molecule , harmonic , function (biology) , materials science , physics , quantum mechanics , evolutionary biology , biology
By using QCISD/6-311Gdmethod, the ground state of SO-2, and its energy, harmonic frequencies, force constants have been calculated. The calculated results are in good agreement with the experimental ones. The analytical potential energy function of SO-2 has been derived based on the many-body expansion theory. The structure and energy of SO-2 can correctly reappear on the potential surface.