刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:2017
出版时间:15 February 2017
年:2017
卷:173
期:Complete
页码:432-438
全文大小:1284 K
卷排序:173
文摘
Vibrational frequencies of neutral excited state S1 and cationic ground state D0 were accurately measured and assigned by combining the REMPI-VMI spectroscopy and theoretical calculations. The calculated IP and most vibrational frequencies in S1 and D0 states agree well with the experimental results. CASSCF gives better result in frequencies than TDDFT and CIS methods on S1 state and indicates the non-planarity of S1 state.