Open AccessStudy on the potential energy function for the ground state （X1Σ+）of SiO molecule by density functional theory
Author(s) -
徐国亮,
吕文静,
肖小红,
张现周,
刘玉芳,
朱遵略,
孙金锋
Publication year - 2008
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.57.7577
Subject(s) - ground state , basis set , molecule , density functional theory , atomic physics , function (biology) , potential energy , energy (signal processing) , basis (linear algebra) , physics , state (computer science) , molecular physics , materials science , quantum mechanics , mathematics , algorithm , geometry , evolutionary biology , biology
The structural optimization for the ground state (X1Σ+) of SiO molecule has been calculated using density functional theory B3P86 method with the basis sets STO-3G, D95**, 6-311G, 6-311++G, 6-311++G** and cc-PVTZ. The conclusion is draun by comparison that the basis set cc-PVTZ is the most suitable for the structural optimization calculation of the ground state (X1Σ+) of SiO molecule. The analytical potential energy curve for the ground state (X1Σ+) of SiO molecule is scanned using B3P86/cc-PVTZ method, and then fitted to the Murrell-Sorbie function using least squares. At last the spectroscopy constants (Beαeωe and ωeχe) related to the analytical potential energy function are calculated and compared with the experimental data.