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(英文)  

Study of the ground, excited, cationic state and anionic state of Si(CH_3)_2O diradical by SAC-CI Method

作　　者：马美仲[1] 王红润[2] 王红艳[1] 朱正和[1] 

机构地区：[1]四川大学原子与分子物理所,成都610065 [2]烟台师范学院物理与电子工程学院,烟台264025

出　　处：《原子与分子物理学报》2005年第1期123-126,共4页Journal of Atomic and Molecular Physics

基　　金：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 ) 2 O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 ,SACThe 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(CH_3)_2O diradical molecules. It can be seen that SAC-CI method has many advantages over the CIS or TDDFT methods.

关 键 词：SAC-CI Si(CH3)20双自由基 激发态 阳离子态和阴离子态 光电子谱 

分 类 号：O561[理学—原子与分子物理]