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外电场作用下C₆H₆的分子结构及其特性

Benzene molecular structure and properties under electric field

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【Author】 WANG Qiu-yun~(1,2), XU Guo-liang~2,MA Mei-zhong~2,XIE An-dong~(2,1), ZHU Zheng-he~2(1.Department of Physics,Jinggangshan Normal College, Ji,an 343009, P.R. China; 2. Institute of Atomic and Molecular Physics, Chengdu 610065, P.R. China)

【机构】井冈山师范学院物理系；四川大学原子与分子物理研究所；四川大学原子与分子物理研究所江西吉安343009；成都610065；成都610065；江西吉安343009；成都610065；

【摘要】采用B3P86方法计算了C6H6在外电场作用下分子系统的能量及分子轨道能级、谐振频率、CH键离解能和极化率等分子特性;通过跃迁矩阵元计算了各激发态的激发能,吸收及自发辐射系数,从而进一步分析了苯分子的外场效应。对于高分子化合物尤其是具有苯环结构的有机高分子化合物的外场作用特性的研究具有参考价值。更多还原

【Abstract】 In the present work,the energy levels of molecular orbit, harmonic frequency, dissociation energies of C-H bond, transition matrix elements ,excitation energies, Einstein A and B coefficients of C₆H₆ excited states have been calculated using B3P86 methods under external electric field. It is rather instructive for the further researches for the interaction of radiation with polymeric compounds, especially for the research of the ring benzene.更多还原