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

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]