原子与分子物理学报
原子與分子物理學報
원자여분자물이학보
CHINESE JOURNAL OF ATOMIC AND MOLECULAR PHYSICS
2005年
1期
123-126
,共4页
马美仲%王红润%王红艳%朱正和
馬美仲%王紅潤%王紅豔%硃正和
마미중%왕홍윤%왕홍염%주정화
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
SAC-CI%Si(CH3)2O雙自由基%激髮態%暘離子態和陰離子態,光電子譜
SAC-CI%Si(CH3)2O쌍자유기%격발태%양리자태화음리자태,광전자보
SAC- CI%Si(CH3)2O%Diradical%Excited states%Cationic and anionic states
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.
採用Nakatsuji提齣的對稱匹配耦閤簇相互作用(SAC-CI)方法,計算瞭Si(CH3)2O雙自由基分子的基態,單重三重激髮態,暘離子二重態和陰離子二重態的激髮能,光電子譜,電離能等.結果錶明,SAC-CI方法比TDDFT有明顯優勢.
채용Nakatsuji제출적대칭필배우합족상호작용(SAC-CI)방법,계산료Si(CH3)2O쌍자유기분자적기태,단중삼중격발태,양리자이중태화음리자이중태적격발능,광전자보,전리능등.결과표명,SAC-CI방법비TDDFT유명현우세.
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.
