Open AccessStructure and potential energy function of the ground state (X2Π) of OH
Author(s) -
樊晓伟,
耿振铎,
张岩松
Publication year - 2005
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.54.5614
Subject(s) - ground state , statics , potential energy , dissociation (chemistry) , atomic physics , bond dissociation energy , physics , quadratic equation , density functional theory , function (biology) , quantum mechanics , molecule , chemistry , mathematics , geometry , evolutionary biology , biology
The equilibrium structure, harmonic frequency and dissociation energy of the ground state of OH are calculated using density functional theory (B3LYP) method and quadratic CI method including single, double and triple substitutions (QCISD(T)). 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.