Slow-electron velocity-map imaging study of aniline via resonance-enhanced two-photon ionization method

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• 作者：Zehua Qu ; Zhengbo Qin ; ^{asiake04@mail.ahnu.edu.cn} ; Xianfeng Zheng ; ^{xfzheng@mail.ahnu.edu.cn} ; Hui Wang ; Guanxin Yao ; Xianyi Zhang ; Zhifeng Cui
• 关键词：Velocity-map imaging ; Time-of-flight ; Resonance-enhanced multiphoton ionization (REMPI) ; Aniline
• 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.