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| 用SAC-CI方法研究Si(CH3)2O双自由基的基态、激发态、阳离子态和阴离子态 | |
| 引用本文： | 马美仲,王红润,王红艳,朱正和.用SAC-CI方法研究Si(CH3)2O双自由基的基态、激发态、阳离子态和阴离子态[J].原子与分子物理学报,2005,22(1):123-126. |
| 作者姓名： | 马美仲 王红润 王红艳 朱正和 |
| 作者单位： | 1. 四川大学原子与分子物理所,成都,610065;烟台师范学院物理与电子工程学院,烟台,264025 2. 烟台师范学院物理与电子工程学院,烟台,264025 3. 四川大学原子与分子物理所,成都,610065 |
| 基金项目： | SupportedbytheNationalScienceFoundationofChina (GrantNo.1 0 376 0 2 2 ) |
| 摘 要： | 采用Nakatsuji提出的对称匹配耦合簇相互作用(SAC-CI)方法,计算了Si(CH3)2O双自由基分子的基态,单重三重激发态,阳离子二重态和阴离子二重态的激发能,光电子谱,电离能等.结果表明,SAC-CI方法比TDDFT有明显优势. |
| 关 键 词： | SAC-CI Si(CH3)2O双自由基 激发态 阳离子态和阴离子态 光电子谱 |
| 收稿时间： | 2004/9/24 |
Study of the ground, excited, cationic state and anionic state of Si(CH3)2O diradical by SAC- CI Method |
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| Abstract.Study of the ground, excited, cationic state and anionic state of Si(CH3)2O diradical by SAC- CI Method[J].Journal of Atomic and Molecular Physics,2005,22(1):123-126. | |
| Authors: | Abstract |
| Abstract: | The symmetry-adapted cluster-configuration interaction (SAC- CI) method proposed by Nakatsuji is introduced. As a testing example we employ this method for studying the ground state, singlet and triplet excited states,ionized doublet states and anionic doublet states of Si(CH3)2O diradical molecules. It can be seen that SAC- CI method has many advantages over the CIS or TDDFT methods. |
| Keywords: | SAC- CI Si(CH3)2O Diradical Excited states Cationic and anionic states |
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