Structure and bonding of the (C6H6)+ 2 radical
作者： EISAKU MIYOSHI , NORIFUMI YAMAMOTO , MASAHIRO SEKIYA , KIYOSHI TANAKA
DOI: 10.1080/00268970210162727
关键词: Ab initio 、 Atomic physics 、 Benzene 、 Field (physics) 、 Structure (category theory) 、 Configuration interaction 、 Chemistry 、 Excited state 、 Complete active space 、 Dimer
摘要: To elucidate the relative stability of various structures benzene dimer cation radical, (C6H6)+ 2 in its ground and low-lying excited states, ab initio complete active space self-consistent field (CASSCF), multi-reference singly doubly configuration interaction (MRSDCI), coupled pair approximation (MRCPA) calculations were performed. Full optimization was performed at CASSCF level for cation, followed by MRSDCI MRCPA calculations. It found that global minimum is a slipped C2h sandwich structure but there are some other with almost same stability, being within about kcal mol−1. T-shape less stable than structures, more 5 mol−1 Low lying electronic states also discussed.
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