| S2O分子的局域势能面和振动光谱的解析 |
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| 引用本文： | 韩慧仙,彭 谦,文振翼,王育彬.S2O分子的局域势能面和振动光谱的解析[J].物理学报,2005,54(1):78-84. |
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| 作者姓名： | 韩慧仙 彭 谦 文振翼 王育彬 |
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| 作者单位： | (1)西北大学化学系, 西安 710069; (2)西北大学现代物理研究所, 西安 710069; (3)西北大学现代物理研究所, 西安 710069;西北大学化学系, 西安 710069 |
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| 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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| 摘 要： | 用MRCISD和MRPT2计算了S2O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3852cm-1和644cm-1.
关键词：
S2O
势能面
能谱
MRCISD
MRPT2
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| 关 键 词： | S2O 势能面 能谱 MRCISD MRPT2 |
| 收稿时间： | 2004-01-14 |
| 修稿时间： | 4/9/2004 12:00:00 AM |
Local potential energy surface and vibration analysis for the S2O molecule |
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| Han Hui-Xian,Peng Qian,Wen Zhen-Yi and Wang Yu-Bin.Local potential energy surface and vibration analysis for the S2O molecule[J].Acta Physica Sinica,2005,54(1):78-84. |
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| Authors: | Han Hui-Xian Peng Qian Wen Zhen-Yi and Wang Yu-Bin |
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| Abstract: | 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. |
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| Keywords: | disulfur monoxide (S2O) potential energy surface vibration energy levels MRCISD MRPT2 |
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