Ab initio calculations and spectral simulation of the SO2+((X)over-tilde(2)A(1))<- SO2((X)over-tilde(1)A(1)) photoionization process

作者：Zhang Xiaowei; Zheng Haiyan; Li Renzhong; Liang Jun^*; Cui Zhifeng

来源：Journal of Molecular Structure (Theochem), 2007, 822(1-3): 122-124.

DOI：10.1016/j.theochem.2007.08.005

• ab initio calculations
• Frank-Condon analysis
• spectral simulation
• cation

B3LYP. CCSD, and QCISD geometry optimization and harmonic vibrational frequency calculations were performed on the X(2)A(1) state of SO2 divided by and X(1)A(1) state of SO2. Spectral simulations were carried out on the first photoelectron band of SO2. The geometric parameters of SO2 (X(2)A(1)) were obtained: R-e(O-S) = 0. 1420 +/- 0.0003 nm and theta(e)(O-S-O) = 132.80 +/- 0.05 degrees, in the spectral simulation.

• 出版日期2007-11-15
• 单位安徽师范大学