关键词: CF-离子/
光谱常数/
组态相互作用/
预解离
English Abstract
Spectroscopic properties of low-lying excited electronic states for CF- anion based on ab initio calculation
Zhou Rui1,Li Chuan-Liang1,
He Xiao-Hu1,
Qiu Xuan-Bing1,
Meng Hui-Yan1,
Li Ya-Chao1,
Lai Yun-Zhong1,
Wei Ji-Lin1,
Deng Lun-Hua2
1.School of Applied Science, Taiyuan University of Science and Technology, Taiyuan 030024, China;
2.State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China
Fund Project:Project is supported by the National Natural Science Foundation of China (Grant No. 11504256), the Open Funds of the Key Laboratory of Time and Frequency Primary Standards and the State Key Laboratory of Precision Spectroscopy, China, the Technological Innovation Programs of Higher Education Institutions in Shanxi, China (Grant Nos. 2014146, 2015166), and the Jincheng Programs for Science and Technology, China (Grant No. 1201501004-22).Received Date:01 September 2016
Accepted Date:23 October 2016
Published Online:20 January 2017
Abstract:CF- anion is very important for collisional ionization reactions, electron transfer from Rydberg atoms and electron attachment. Potential energy curves (PECs) of five low-lying excited electronic states, X3Σ-, a1Δ, b1Σ+, A3Π and c31Π of CF-, are calculated by using the internally contracted multireference configuration interaction (icMRCI) approach. Ro-vibrational levels of these electronic states are derived through solving the radial Schrödinger ro-vibrational equation, and then the molecular parameters are obtained by fitting. Our results for X3Σ- agree well with those in the references. We compute the electronic dipole moments (EDMs) of these states with different bound lengths, and analyze the relationship between the electronic configurations and EDMs. The electronic transition dipole moment matrix elements, Franck-Condon factors and oscillator strengths f00 of A3Π-X3Σ- are evaluated, and radiative lifetimes of five lowest vibrational levels of A3Π state are derived. Finally the predissociation mechanism of A3Π state is discussed in detail, and the dissociation lifetimes of high vibrational levels are obtained.
Keywords: CF- anion/
spectroscopic parameters/
configuration interaction/
predissociation
