高等学校化学学报
高等學校化學學報
고등학교화학학보
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES
2001年
4期
657-659
,共3页
刘亚军%邝平先%黄明宝
劉亞軍%鄺平先%黃明寶
류아군%광평선%황명보
苯分子离子%Jahn-Teller效应%从头算MPn方法%超精细结构
苯分子離子%Jahn-Teller效應%從頭算MPn方法%超精細結構
분분자리자%Jahn-Teller효응%종두산MPn방법%초정세결구
The Jahn-Teller distorted states, 2B2g and 2B1g of the benzene radical cation have been studied by using ab initio MPn and SDCI methods. The calculations indicate that 2B2g is the ground state of the benzene cation and that 2B1g is higher in energy than 2B2g and represents a saddle point. The calculated isotropic and anisotropic hyperfine coupling constants for the 2B2g state are in excellent agreement with those obtained from the ESR experiments. It is concluded that the benzene cation is in the 2B2g Jahn-Teller distorted state.
