| He-N2O的从头算势能面及振转能级 |
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| 引用本文： | 朱华,李绛,谢代前,鄢国森.He-N2O的从头算势能面及振转能级[J].高等学校化学学报,2002,23(11):2137-2141. |
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| 作者姓名： | 朱华 李绛 谢代前 鄢国森 |
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| 作者单位： | 1. 四川大学化学学院, 成都610064;
2. 南京大学化学系, 南京210093 |
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| 基金项目： | 国家自然科学基金，高等学校博士学科点专项科研项目，29973027,20173036，，， |
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| 摘 要： | 采用超分子MP4方法和较大的基组计算得到了He-N2O体系的分子间势能面,发现该势能面有3个极小值点,分别对应T形构型及两个线性He-ONN和He-NNO构型.同时采用离散变量表象方法预测了体系的振转能级,计算结果表明,MP4势能面支持5个振动束缚态.
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| 关 键 词： | He-N2O 超分子方法 势能面 离散变量表象(DVR) 振动转动能级 |
| 文章编号： | 0251-0790(2002)11-2137-05 |
| 收稿时间： | 2001-12-06 |
Ab initio Potential Energy Surface and Rovibrational Spectra of He-N2O |
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| ZHU Hua ,LI Jiang ,XIE Dai-Qian ,YAN Guo-Sen.Ab initio Potential Energy Surface and Rovibrational Spectra of He-N2O[J].Chemical Research In Chinese Universities,2002,23(11):2137-2141. |
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| Authors: | ZHU Hua LI Jiang XIE Dai-Qian YAN Guo-Sen |
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| Institution: | 1. College of Chemistry, Sichuan University, Chengdu 610064, China;
2. Department of Chemistry, Nanjing University, Nanjing 210093, China |
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| Abstract: | The intermolecular potential energy surface for He-N2O has been calculated by using the fourth-order M φller-Plesset(MP4) perturbation theory with a large basis set containing bond functions. The MP4 potential is found to have three minima corresponding to the T-shaped and the linear He-ONN and He-NNO structures. The ro-vibrational energy levels are calculated. The calculated results show that the MP4 potential supports five vibrational bound states |
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| Keywords: | He-N 2O Supermolecule method Potential energy surface DVR Rovibrational energy levels |
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