A CASSCF/CASPT2 STUDY ON THE LOW-LYING ELECTRONIC STATES OF THE (CH3)2CHS AND ITS CATION
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 ( CH 3)2 CHS in Cs 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 X2A′ of ( CH 3)2 CHS are in good agreement with previous studies. In addition, we also explored several cationic states adiabatically and found that the 11A′ state of ( CH 3)2 CHS + is unstable and converts to ( CH 3)2 CSH +. The vertical and adiabatic ionization energies were obtained to compare with photoelectron spectroscopic data.