Open AccessSpectroscopic properties of low-lying excited electronic states for CF- anion based on ab initio calculation
Author(s) -
Rui Zhou,
Chuanliang Li,
He Xiao-Hu,
Xuanbing Qiu,
Hao Meng,
Yachao Li,
Lai Yun-Zhong,
Wei Ji-Lin,
Lunhua Deng
Publication year - 2017
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.66.023101
Subject(s) - excited state , atomic physics , rydberg formula , ion , dipole , ab initio , configuration interaction , multireference configuration interaction , ionization energy , electronic structure , ionization , physics , molecular electronic transition , transition dipole moment , ab initio quantum chemistry methods , atomic electron transition , spectral line , molecule , quantum mechanics
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.