A Theoretical Study of Excited States of HO2 Radical

Chem. J. Chinese Universities

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A Theoretical Study of Excited States of HO₂ 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 130023, China;
2. College of Chemistry, Chemical Engineering and Materials, Heilongjiang University, Harbin 150080, China

Received:2005-12-31 Revised:1900-01-01 Online:2006-11-10 Published:2006-11-10
Contact: ZHANG Hong-Xing

Abstract

Abstract: CASSCF and CASPT2 calculations on the HO₂ radical were performed in atom natural orbital basis sets(ANO-L and ANO-L⁺). The geometries for three electronic states are optimized at CASSCF level and the energies of these electronic states were located adiabatically at CASSCF, SS-CASPT2 and MS-CASPT2 level. The first excited energy were simulated as 0.779 eV vertically and 0.921 eV adiabatically. These data are consistent with those of the experimental values 0.74—0.88 eV, compared to the vertical energy of 1.12 eV from literature. Three Rydberg states and eleven valence excited states are located vertically in CASSCF, SS-CASPT2 and MS-CASPT2 levels. The lowest four low-lying electronic states are 1²A', 2²A' and 3²A' in the order of energy which disagreed with the former confirmed order X²A', A²A" and B²A'. Through discussing the discrepancies in detail the important significance of the dispersion orbital for the title molecule are confirmed.

Key words: Electronic excitation state, CASPT2, Rydberg states, HO₂ radical

CLC Number:

O641

TrendMD:

LI Bu-Tong¹, WEI Zi-Zhang¹, PAN Qing-Jiang², ZHANG Hong-Xing¹, SUN Chia-Chung¹. A Theoretical Study of Excited States of HO₂ Radical[J]. Chem. J. Chinese Universities, doi: .

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A Theoretical Study of Excited States of HO₂ Radical

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