Open AccessStructure and potential energy function of the ground state of XY(H, Li, Na)
Author(s) -
耿振铎,
樊晓伟,
张岩松
Publication year - 2006
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.55.2175
Subject(s) - ground state , atomic physics , potential energy , statics , dissociation (chemistry) , physics , bond dissociation energy , chemistry , quantum mechanics
In this paper, the electronic states of the ground state and dissociation limit of XY(HLiNa) are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of XY(HLiNa) are calculated using DFT(B3LYP) method and Quadratic CI method including single and double substitutions (QCISD). The potential curves are scanned using the QCISD/6-311++G(3df,3pd) method for the ground state. The potential energy function and relevant optical constants (Beαeωe and ωeχe) of this state are obtained by least square fitting to the Murrell-Sorbie function. All calculation results are in good agreement with experimental data.