Ab initio Potential Energy Surface and Rovibrational Spectra of He-N2O

Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (11): 2137.

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Ab initio Potential Energy Surface and Rovibrational Spectra of He-N₂O

ZHU Hua¹, LI Jiang¹, XIE Dai-Qian², YAN Guo-Sen¹

1. College of Chemistry, Sichuan University, Chengdu 610064, China;
2. Department of Chemistry, Nanjing University, Nanjing 210093, China

Received:2001-12-06 Online:2002-11-24 Published:2002-11-24

Abstract

Abstract: The intermolecular potential energy surface for He-N₂O has been calculated by using the fourth-order M φller-Plesset(MP4) perturbation theory with a large basis set containing bond functions. The MP4 potential is found to have three minima corresponding to the T-shaped and the linear He-ONN and He-NNO structures. The ro-vibrational energy levels are calculated. The calculated results show that the MP4 potential supports five vibrational bound states

Key words: He-N₂O, Supermolecule method, Potential energy surface, DVR, Rovibrational energy levels

CLC Number:

O641

TrendMD:

ZHU Hua, LI Jiang, XIE Dai-Qian, YAN Guo-Sen . Ab initio Potential Energy Surface and Rovibrational Spectra of He-N₂O[J]. Chem. J. Chinese Universities, 2002, 23(11): 2137.

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Ab initio Potential Energy Surface and Rovibrational Spectra of He-N₂O

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