CASPT2 Study on the Low-lying Electronic States of 1,3,5-C6H3Cl3 + Ion

Bulletin of the Korean chemical society

Cheng-Gen Zhang¹  Shu-Yuan Yu¹  Shu-Jun Wang¹ 

关键词: CASPT2;    Electronic states;    Excitation energies;    Jahn-Teller effect;    Geometries;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The multiconfiguration second-order perturbation theory (CASPT2) and complete active space self-consistent field (CASSCF) methods were employed to calculate the geometries and energy levels for the low-lying electronic states of 1,3,5-C6H3Cl3 + ion. The CASPT2 values for the 1,3,5-C6H3Cl3 + ion were in reasonable agreement with the available experimental values. The current calculations augmented previous theoretical investigations on the ground state and assigned the low-lying excited electronic states of the 1,3,5-C6H3Cl3 + ion. The Jahn-Teller distortion in the excited electronic state for the 1,3,5-C6H3Cl3 + ion were reported for the first time.

【 授权许可】

Unknown