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| H2Se(X1A1)分子的解析势能函数 | |
| 引用本文： | 罗文浪,阮文,谢安东,张莉,朱正和.H2Se(X1A1)分子的解析势能函数[J].原子与分子物理学报,2010,27(1):28-32. |
| 作者姓名： | 罗文浪 阮文 谢安东 张莉 朱正和 |
| 作者单位： | 1. 井冈山大学,吉安,343009;四川大学原子与分子物理研究所,成都,610065 2. 井冈山大学,吉安,343009 3. 四川大学原子与分子物理研究所,成都,610065 |
| 摘 要： | 使用密度泛函B3LYP方法和 6-311++G**基组，在优化H2Se(X1A1)基态结构，确定其正确离解极限，计算所有两体项和三体项参数基础上，建立了H2Se(X1A1)的多体项展式解析势能函数。其中对处于激发态两体项HSe(A2∑+)的计算，则使用SAC-CI方法。H2Se(X1A1)的等值势能图准确地表现了其结构和势能面的特征。 |
| 关 键 词： | H2Se(X1A1) 多体项展式 解析势能函数 |
| 收稿时间： | 1/4/2009 10:33:03 PM |
Analytical potential energy function of H2Se(X1A1) |
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| LUO Wen-Lang,RUAN Wen,XIE An-Dong,ZHANG Li,ZHU Zheng-He.Analytical potential energy function of H2Se(X1A1)[J].Journal of Atomic and Molecular Physics,2010,27(1):28-32. | |
| Authors: | LUO Wen-Lang RUAN Wen XIE An-Dong ZHANG Li ZHU Zheng-He |
| Abstract: | The analytical potential energy function (APEF) of H_2Se((X)~1A_1) in Many-body expansion has been constructed via density functional theory (DFT) calculations, based on optimizing its structure, determining its reasonable dissociation limits, deriving all the parameters in two-body terms and three-body term. The two-body term HSe(A~2∑~+) in excited electronic state is specially treated by SAC-CI method. The potential contours exactly show the characteristics of structure and potential surface of H_2Se((X)~1A_1). |
| Keywords: | H2Se(X1A1) Many-body expansion Analytical potential energy function (APEF) |
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