Theoretical Studies for the Potential Energy Surface and Rovibrational Spectra of Ne-HCl

Chem. J. Chinese Universities ›› 2003, Vol. 24 ›› Issue (4): 686.

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Theoretical Studies for the Potential Energy Surface and Rovibrational Spectra of Ne-HCl

LI Jiang¹, ZHU Hua¹, XIE Dai Qian^1,2, YAN Guo Sen¹

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:2002-04-24 Online:2003-04-24 Published:2003-04-24

Abstract

Abstract: The intermolecular potential energy surface for Ne HCl has been calculated by supermolecule method by using the CCSD(T) approach with a large basis set containing the midpoint bond function set 3_s3_p2_d. Two local potential minima are found to be located at the linear Ne ClH and Ne HCl geometries. The rovibrational energy levels are calculated with Lanczos method. The calculated results show that the ab initio potential support five vibrational bond states for Ne HCl and seven vibrational bond states for Ne DCl, respectively. The calculated vibrational frequencies and rotational transition frequencies are in good agreement with the available observed results.

Key words: Ne HCl complex, Potential energy surface, CCSD(T) method, Rovibrational energy levels

CLC Number:

O641

TrendMD:

LI Jiang, ZHU Hua, XIE Dai Qian, YAN Guo Sen . Theoretical Studies for the Potential Energy Surface and Rovibrational Spectra of Ne-HCl[J]. Chem. J. Chinese Universities, 2003, 24(4): 686.

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Theoretical Studies for the Potential Energy Surface and Rovibrational Spectra of Ne-HCl

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