CAS Calculations for the Ground- and Excited-state Properties of HSO Radical

Chem. J. Chinese Universities

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CAS Calculations for the Ground- and Excited-state Properties of HSO Radical

LI Bu-Tong¹, WEI Zi-Zhang¹, PAN Qing-Jiang², ZHANG Hong-Xing¹*, SUN Chia-Chung¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China;
2. School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, China

Received:2006-03-31 Revised:1900-01-01 Online:2007-06-10 Published:2007-06-10
Contact: ZHANG Hong-Xing

Abstract

Abstract:

We optimized the structures of ground state and three low-lying excited states for HSO radical using the CASSCF method with ANO-L basis sets. Their single-point energy calculations were performed at the CASPT2 level including more electronic dynamic correlation effects. The results of frequency calculations show that these structures are minimum points on the potential energy surface. The variations of geometry parameters between the ground and excited states were rationalized by the analysis of their electronic structures. The calculated results fall well within the range of reported values.

Key words: Excited state, CASPT2, HSO radical

CLC Number:

O641

TrendMD:

LI Bu-Tong¹, WEI Zi-Zhang¹, PAN Qing-Jiang², ZHANG Hong-Xing¹*, SUN Chia-Chung¹. CAS Calculations for the Ground- and Excited-state Properties of HSO Radical[J]. Chem. J. Chinese Universities, doi: .

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CAS Calculations for the Ground- and Excited-state Properties of HSO Radical

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