Open AccessThe structure and potential energy function of AlOH(CS，X1A′)
Author(s) -
Zhenqing Yang,
Gao Qing-He,
Yixin Guo,
Xinlu Cheng,
Zhu Zheng-He,
Xinling Yang
Publication year - 2008
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.57.1582
Subject(s) - molecule , dissociation (chemistry) , bond dissociation energy , ground state , potential energy , chemistry , function (biology) , computational chemistry , materials science , nanotechnology , chemical physics , atomic physics , physics , organic chemistry , evolutionary biology , biology
By using MP4/6-311G(3df,3pd) method, the equilibrium geometry of AlOH molecule has been calculated .The possible electronic state and the reasonable dissociation limit for the ground state of AlOH (CSX1A′) molecule is determined based on atomic and molecular reaction statics. The analytic potential energy function of AlOH molecule was derived by many-body expansion theory.