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S2O分子的局域势能面和振动光谱的解析

韩慧仙 彭 谦 文振翼 王育彬

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S2O分子的局域势能面和振动光谱的解析

韩慧仙, 彭 谦, 文振翼, 王育彬

Local potential energy surface and vibration analysis for the S2O molecule

Han Hui-Xian, Peng Qian, Wen Zhen-Yi, Wang Yu-Bin
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  • 用MRCISD和MRPT2计算了S2O分子的局域势能面,对计算点完成了力场多项式拟合和振动组态相互作用的计算.然后,对其基态(1A′)和激发态(1A′)的振动模式和振动光谱进行分析.通过调节力常数,势能面得到进一步改进.与已有的实验能谱数据进行比较,基态与激发态的均方差分别为3852cm-1和644cm-1.
    Analytic local potential energy surfaces for S2O 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 3852cm-1 and 644cm-1, respectively.
    • 基金项目: 国家自然科学基金(批准号:20073032)资助的课题.
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  • PDF下载量:  706
  • 被引次数: 0
出版历程
  • 收稿日期:  2004-01-14
  • 修回日期:  2004-04-09
  • 刊出日期:  2005-01-19

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