Ab initio study of molecular vibrations in the X-2 Sigma(+), A(2)Pi, B-2 Sigma(+) and C-2 Sigma(+) states of CS+ and the vibrational structure in the photoelectron spectrum of CS

Honjou N

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Ab initio study of molecular vibrations in the X-2 Sigma(+), A(2)Pi, B-2 Sigma(+) and C-2 Sigma(+) states of CS+ and the vibrational structure in the photoelectron spectrum of CS

机译：从头算研究CS +的X-2 Sigma（+），A（2）Pi，B-2 Sigma（+）和C-2 Sigma（+）态中的分子振动以及CS的电子光谱中的振动结构

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Molecular vibrations in the X-2 Sigma(+), A(2)Pi, B-2 Sigma(+) and C-2 Sigma(+) states of CS+ are studied by ab initio calculations using accurate potential energies. The calculated omega(e) and omega(e)x(e) values for the B-2 Sigma(+) state bear out the emission spectroscopy values of Tsuji et al. as more accurate than another emission spectroscopy values. The C-2 Sigma(+) state is found to have a double potential well. Our value of omega(e) for its inner-well is 46 cm(-1) larger than the photoelectron (PE) spectroscopy value. The discrepancy might be partly due to the experimental determination of from only the observed PE spectrum because of an insufficient number of inner-well vibrational states involved in the anharmonicity of vibration. Based on theoretical intensity distributions in the vibrational structures for the PE bands of CS, the vibrational components of the fourth band in the observed PE spectrum are interpreted.

机译：通过使用精确的势能从头算来研究CS +的X-2 Sigma（+），A（2）Pi，B-2 Sigma（+）和C-2 Sigma（+）状态下的分子振动。计算出的B-2 Sigma（+）状态的omega（e）和omega（e）x（e）值证实了Tsuji等人的发射光谱值。比另一种发射光谱值更准确。发现C-2 Sigma（+）状态具有双势阱。我们对其内孔的欧米伽（e）值比光电子（PE）光谱值大46 cm（-1）。差异可能部分是由于仅根据观察到的PE光谱进行的实验确定，因为涉及振动非谐性的内孔振动状态数量不足。基于CS的PE波段振动结构中的理论强度分布，可以解释观察到的PE光谱中第四波段的振动分量。

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《Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature》 |2008年第2期|共7页
作者
Honjou N;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
molecular vibration; CS+; ab initio calculation; potential energy curve; vibrational frequency; photoelectron spectroscopy; CS; intensity distribution;

机译：分子振动;CS +;从头计算;势能曲线;振动频率;光电子能谱;CS;强度分布;

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Ab initio study of molecular vibrations in the X-2 Sigma(+), A(2)Pi, B-2 Sigma(+) and C-2 Sigma(+) states of CS+ and the vibrational structure in the photoelectron spectrum of CS

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