He-N_2O偶极矩面及振转跃迁强度的理论研究  

Theoretical Studies on Dipole Moment Surface and Ro-vibrational Transition Intensities of He-N_2O

作　　者：周燕子[1] 朱华[1] 谢代前[1] 鄢国森[1] 

机构地区：[1]四川大学化学系,成都610064

出　　处：《高等学校化学学报》2004年第6期1081-1084,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金 (批准号 :2 0 173 0 3 6;2 9973 0 2 7);教育部高校青年教师奖资助

摘　　要：用超分子 MP4方法和大基组 ( aug-cc-p VTZ)及键函数得到 He-N2 O体系的分子间从头算势能面及偶极矩面 ,用离散变量表象方法计算了 4 He-N2 O及 3He-N2 O体系的振转能级 ,并进一步计算得到其振转跃迁强度 ,计算结果很好地解释了实验现象 .The intermolecular potential energy surface and dipole moment surface for He-N_2O have been calculated by using the forth-order Moller-Plesset(MP4) perturbation theory with a large basis set (AVTZ) augmenting with the midpoint bond function set 3s3p2d. The two-dimensional discrete variable representation method was employed to calculate the ro-vibrational energy level for 4He-N_2O and 3He-N_2O. The transiton intensities of the rotational transitions in the ν\%_3 region of N_2O for the ground vibrational state have been calculated and compared with the observed results. [WT5HZ]

关 键 词：He-N2O偶极矩 离散变量表象(DVR) 振转能级 跃迁强度 

分 类 号：O641[理学—物理化学]