Study on the potential energy function for the ground state （X1Σ+）of SiO molecule by density functional theory | Zendy

Guoliang Xu | Zendy; Wenjing Lü | Zendy; Xiao Xiao-Hong | Zendy; Xianzhou Zhang | Zendy; Yufang Liu | Zendy; Zunlue Zhu | Zendy; Sun Jin-Feng | Zendy

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Study on the potential energy function for the ground state （X1Σ+）of SiO molecule by density functional theory

Author(s) -

Guoliang Xu,

Wenjing Lü,

Xiao Xiao-Hong,

Xianzhou Zhang,

Yufang Liu,

Zunlue Zhu,

Sun Jin-Feng

Publication year - 2008

Publication title -

acta physica sinica

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.

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