Accurate Prediction of Excited Energy of Rydberg States of OClO and Ab Initio Investigation of Excited States of OClO Anion with a Low Energy

Chem. J. Chinese Universities

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Accurate Prediction of Excited Energy of Rydberg States of OClO and Ab Initio Investigation of Excited States of OClO Anion with a Low Energy

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

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023;
2. School of Chemistry and Materials Science, Heilongjiang University, Haerbin 150080, China

Received:2006-03-31 Revised:1900-01-01 Online:2007-11-10 Published:2007-11-10
Contact: ZHANG Hong-Xing

Abstract

Abstract: By using the complete active space self-consistent field (CASSCF) method with large atomic natural orbital (ANO-L) basis set, seven electronic states of the OClO- anion were calculated. The optimized geometry of the ground state with ANO basis set agrees better with the experimental and previous theoretical values. Furthermore, the stable geometries of three singlet and three triplet excited states were obtained. Taking the further correlation effects into account, the second-order perturbation (CASPT2) calculations were carried out for the energetic calibration. Furthermore, the Rydberg states of the OClO radical were investigated by using multiconfigurational CASPT2 (MS-CASPT2) theory under the basis set of ANO-L functions augmented with an adapted 1s1p1d Rydberg functions that have specially been built for this study. Ten electronic excited states were found for the transition from 3b₁ electron into the Rydberg orbitals. The 3b₁→ns and 3b₁→np series agreed excellent with the experimental values, and the assignment of 3b₁→3d series supported the results of Marston. Meanwhile, two and four Rydberg states were computed for the transition of 1a₂ and 5b₂ electron, respectively.

Key words: OCIO, Complete active space self-consistent field(CASSCF), Second-oder perturbation(CASPT2), Excited state, Rydberg state

CLC Number:

O641

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WEI Zi-Zhang¹, LI Bu-Tong¹, PAN Qing-Jiang², ZHANG Hong-Xing¹*. Accurate Prediction of Excited Energy of Rydberg States of OClO and Ab Initio Investigation of Excited States of OClO Anion with a Low Energy[J]. Chem. J. Chinese Universities, doi: .

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Accurate Prediction of Excited Energy of Rydberg States of OClO and Ab Initio Investigation of Excited States of OClO Anion with a Low Energy

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