Open AccessStructure and potential energy function of the ground state of GaH(D,T)
Author(s) -
Wang Qing-Mei,
Tong Ren,
Zhu Ji-Liang
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.58.5270
Subject(s) - ground state , ab initio , statics , dissociation (chemistry) , bond dissociation energy , potential energy , quantum , atomic physics , physics , thermodynamics , chemistry , quantum mechanics
In this paper,the structure and dissociation energy of the ground state of GaH D,T is investigated by quantum mechanical ab initio method in the QCISD/6-311++G3df,3pd and QCISDT/6-311++G3df,3pd level. Based on the theory of atomic and molecular statics, the dissociation limit for the ground state X1Σ+ of GaH D,T 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.