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苯分子离子的理论研究 被引量:2
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作者 刘亚军 邝平先 黄明宝 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2001年第4期657-659,共3页
The Jahn Teller distorted states, 2 B 2g and 2 B 1g of the benzene radical cation have been studied by using ab initio MPn and SDCI methods. The calculations indicate that 2 B 2g is the ground state of the benzene cat... The Jahn Teller distorted states, 2 B 2g and 2 B 1g of the benzene radical cation have been studied by using ab initio MPn and SDCI methods. The calculations indicate that 2 B 2g is the ground state of the benzene cation and that 2 B 1g is higher in energy than 2 B 2g and represents a saddle point. The calculated isotropic and anisotropic hyperfine coupling constants for the 2 B 2g state are in excellent agreement with those obtained from the ESR experiments. It is concluded that the benzene cation is in the 2 B 2g Jahn Teller distorted state. 展开更多
关键词 苯分子离子 jahn-teller效应 从头算MPn方法 超精细结构
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