Open AccessStructure and potential energy function of the ground state of OH（D） and SH（D）
Author(s) -
朱吉亮,
任廷琦,
王庆美
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.58.3047
Subject(s) - ground state , statics , bond dissociation energy , potential energy , dissociation (chemistry) , atomic physics , physics , thermodynamics , chemistry , quantum mechanics
The structure and dissociation energy of the ground state of OH and SH are calculated using QCISDT/6-311++G3df,2pd method and QCISDT/ 6-311++G3df,2pd. Based on the theory of atomic and molecular statics, the reasonable dissociation limit for the ground state X2Π of OH is derived. The potential energy curve and relevant optical constants of this state are obtained by least square fitting to the Murrell-Sorbie function. All calculation results are in good agreement with the experimental data.