Chem. J. Chinese Universities ›› 2004, Vol. 25 ›› Issue (6): 1081.

• Articles • Previous Articles     Next Articles

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

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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