A CASSCF/CASPT2 STUDY ON THE LOW-LYING ELECTRONIC STATES OF THE (CH3)(2)CHS AND ITS CATION

作者：Wang Fan Xia; Zhao Zeng Xia; Zhang Hong Xing^*

来源：Journal of Theoretical and Computational Chemistry, 2013, 12(6): 1350047.

DOI：10.1142/S0219633613500478

• (CH3)(2)CHS
• CASSCF
• CASPT2
• excited states

The multireference approach (CASSCF/CASPT2) combined with the contracted with atomic natural orbital (ANO-RCC-VTZP) basis set has been used to investigate systematically, the low-lying electronic states of (CH3)(2)CHS in C-s symmetry. The result of geometry optimization using CASSCF/ANO-RCC-VTZP shows that the theoretically determined geometric parameters and harmonic vibrational frequencies for the ground state X(2)A' of (CH3)(2)CHS are in good agreement with previous studies. In addition, we also explored several cationic states adiabatically and found that the 1(1)A' state of (CH3)(2)CHS+ is unstable and converts to (CH3)(2)CSH+. The vertical and adiabatic ionization energies were obtained to compare with photoelectron spectroscopic data.

• 出版日期2013-9
• 单位吉林大学