Open AccessThe potential energy function for a1Δg and b1Σ+g states of O2 molecule
Author(s) -
Dou Huang,
Fanhou Wang
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.58.6091
Subject(s) - potential energy , atomic physics , excited state , physics , molecule , force constant , diatomic molecule , function (biology) , energy (signal processing) , quantum mechanics , evolutionary biology , biology
The equilibrium structure, harmonic frequency and potential energy curves for two of the excited states a1Δg and b1Σ+g of O2 molecule were calculated by using MRCI method with aug-cc-pVQZ, cc-pV5Z, 6-311++gd,pand 6-311++g3df,3pd basis sets. The analytical potential energy functions for a1Δg and b1Σ+g of O2 was fitted by Murrell-Sorbie theory . The force constants and spectrum data were obtained according to fitted parameters. Results show that our results are good agreed with the experimental value.