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| 基态Li2O＋分子的结构和势能面研究 | |
| 引用本文： | 黄多辉,王藩侯,朱正和.基态Li2O＋分子的结构和势能面研究[J].化学学报,2008,66(16):1915-1918. |
| 作者姓名： | 黄多辉 王藩侯 朱正和 |
| 作者单位： | 1. 宜宾学院计算物理重点实验室,宜宾,644007;宜宾学院物理与电子信息系 宜宾 644007 2. 宜宾学院计算物理重点实验室,宜宾,644007 3. 四川大学原子分子物理研究所,成都,610065 |
| 基金项目： | 四川省青年科技基金，四川省青年项目，宜宾学院校科研和教改项目 |
| 摘 要： | 以6-311＋＋G(d)为基函数, 采用CASSCF方法优化出Li2O＋分子的稳定构型为线形Li-O-Li (C∞V), 电子组态为2∏, 并对平衡核间距、离解能和基态简正频率进行了计算. 根据原子分子反应静力学原理, 导出了Li2O＋分子的合理的离解极限. 并运用多体展式理论方法首次导出了基态Li2O＋分子的分析势能函数, 绘出了势能等值图, 其势能等值图准确地再现了Li2O＋分子的平衡结构特征. |
| 关 键 词： | Li2O＋ CASSCF 多体展式理论方法 势能面 |
| 收稿时间： | 2007-11-11 |
| 修稿时间： | 2008-3-3 |
Structure and Potential Energy Surface of Li2O+ Molecule for the Ground State |
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| HUANG Duo-Hui,WANG Fan-Hou,ZHU Zheng-He.Structure and Potential Energy Surface of Li2O+ Molecule for the Ground State[J].Acta Chimica Sinica,2008,66(16):1915-1918. | |
| Authors: | HUANG Duo-Hui WANG Fan-Hou ZHU Zheng-He |
| Institution: | (Key Laboratory of Computational Physics, Yibin University, Yibin 644007) (Department of Physics and Electronic Information, Yibin University, Yibin 644007) (Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065) |
| Abstract: | The CASSCF method with 6-311＋＋G(d) basis has been used to optimize the possible structure of Li2O＋ molecule. The results show that the ground state of Li2O＋ molecule takes a C∞V symmetry and 2∏ state. The equilibrium geometry, dissociation energy and harmonic frequency were calculated. The reasonable dissociation limits of the ground state of Li2O＋ molecule were obtained according to the atomic and molecular reaction statics. Analytical potential energy function for the Li2O＋ molecule has been derived by using a many-body expansion method, and the contours of potential energy function have been depicted, which was successfully used for describing the equilibrium geometry for the Li2O＋ molecule. |
| Keywords: | Li2O CASSCF |
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