高等学校化学学报

高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (6): 1081.

• 研究论文 • 上一篇    下一篇

He-N2O偶极矩面及振转跃迁强度的理论研究

周燕子1, 朱华1, 谢代前1,2, 鄢国森1   

  1. 1. 四川大学化学系, 成都 610064;
    2. 南京大学化学系理论与计算化学研究所, 南京 210093
  • 收稿日期:2003-08-21 出版日期:2004-06-24 发布日期:2004-06-24
  • 通讯作者: 谢代前(1964年出生),男,博士,教授,博士生导师,主要从事分子激发态及动力学理论研究.E-mail:dqxie@nju.edu.cn E-mail:dqxie@nju.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:20173036,29973027);教育部高校青年教师奖资助

Theoretical Studies on Dipole Moment Surface and Ro-vibrational Transition Intensities of He-N2O

ZHOU Yan-Zi1, ZHU Hua1, XIE Dai-Qian1,2, YAN Guo-Sen1   

  1. 1. Department of Chemistry, Sichuan University, Chengdu 610065, China;
    2. Institute of Theoretical and Computational Chemistry, Department of Chemistry, Nanjing University, Nanjing 210093, China
  • Received:2003-08-21 Online:2004-06-24 Published:2004-06-24

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摘要： 用超分子MP4方法和大基组(aug-cc-pVTZ)及键函数得到He-N2O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4He-N2O及3He-N2O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.

关键词: He-N2O, 偶极矩, 离散变量表象(DVR), 振转能级, 跃迁强度

Abstract: The intermolecular potential energy surface and dipole moment surface for He-N2O 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-N2O and 3He-N2O. The transiton intensities of the rotational transitions in the ν3 region of N2O for the ground vibrational state have been calculated and compared with the observed results.

Key words: He-N2O, Dipole moment, DVR, Ro-vabrational energy levels, Transition intensity

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