| CO2势能面和振动激发态的理论研究 |
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| 引用本文： | 卢语晖,先晖,谢代前,鄢国森. CO2势能面和振动激发态的理论研究[J]. 高等学校化学学报, 1999, 20(8): 1291-1294 |
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| 作者姓名： | 卢语晖 先晖 谢代前 鄢国森 |
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| 作者单位： | 1. 四川大学化学系, 成都 610064;2. 厦门大学化学系, 厦门 361005 |
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| 基金项目： | 国家自然科学基金;29706115; |
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| 摘 要： | 采用振动自洽场-组态相互作用(SCF-CI)方法通过实验振动光谱优化了CO2分子的势能函数,由该势能函数计算得到的纯振动光谱数据与实验值相比,所有能级的误差均在4cm-1以内,均方根偏差为1.50cm-1,所预测的Π态振转光谱也与实验值很接近.
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| 关 键 词： | CO2分子 势能面 振动激发态 |
| 收稿时间： | 1998-05-13 |
Theoretical Study for Potential Energy Surface and Vibrational Excited States of CO2 |
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| LU Yu-Hui,XIAN Hui,XIE Dai-Qian,YAN Guo-Sen. Theoretical Study for Potential Energy Surface and Vibrational Excited States of CO2[J]. Chemical Research In Chinese Universities, 1999, 20(8): 1291-1294 |
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| Authors: | LU Yu-Hui XIAN Hui XIE Dai-Qian YAN Guo-Sen |
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| Affiliation: | 1. Department of Chemistry, Sichuan University, Chengdu 610064, China;2. Department of Chemistry, Xiamen University, Xiamen 361005, China |
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| Abstract: | The potential energy surface for the electronic ground state of the CO2 molecule was optimized by using the self-consistent field-configuration interaction method and involving the 49 observed vibrational energy levels below 20000 cm-1. The root-mean-square error of this fitting is 1.50 cm-1. The rovibrational energy levels for the Σ and Π vibrational states are calculated to test the refined potential. |
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| Keywords: | CO-2 Potential energy surface Vibrational excited state |
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