Open AccessLocal potential energy surface and vibration analysis for the S2O molecule
Author(s) -
Han Huang,
Qian Peng,
Zhenhai Wen,
Yubin Wang
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.54.78
Subject(s) - excited state , vibration , potential energy , ground state , atomic physics , potential energy surface , energy (signal processing) , physics , force field (fiction) , normal mode , local field potential , molecule , spectral line , molecular physics , materials science , quantum mechanics , neuroscience , biology
Analytic local potential energy surfaces for S2O in the ground state and the excited states were calculated at MRCISD and MRPT2 levels. Further, the data points selected were fitted to a polynomial force field and the calculations for the interaction of vibration configuration were carried out. Then, the analyses of normal vibration modes and vibration energy levels were performed. The local potential energy surfaces were improved by adjusting a few force constants. The mean-square roots of the deviation between computed and available experimental vibration spectra for the ground state and the excited state are 3852cm-1 and 644cm-1, respectively.