物理学报2017，Vol.66Issue(2)：103-110,8.DOI:10.7498/aps.66.023101
基于ab initio计算的CF-离子低激发态光谱性质研究
Spectroscopic properties of low-lying excited electronic states for CF-anion based on ab initio calculation
摘要
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,X3∑-,a1△,b1∑+,A3∏ and c1∏ 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 Schr(o)dinger ro-vibrational equation,and then the molecular parameters are obtained by fitting.Our results for x3∑-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 foo of A3∏-X3∑-are evaluated,and radiative lifetimes of five lowest vibrational levels of A3∏ state are derived.Finally the predissociation mechanism of A3∏ state is discussed in detail,and the dissociation lifetimes of high vibrational levels are obtained.关键词
CF-离子/光谱常数/组态相互作用/预解离Key words
CF-anion/spectroscopic parameters/configuration interaction/predissociation引用本文复制引用
周锐,李传亮,和小虎,邱选兵,孟慧艳,李亚超,赖云忠,魏计林,邓伦华..基于ab initio计算的CF-离子低激发态光谱性质研究[J].物理学报,2017,66(2):103-110,8.基金项目
国家自然科学基金(批准号:11504256)、中国科学院时间频率基准重点实验室开放基金、精密光谱科学与技术国家重点实验室开放课题、山西省高等学校科技创新项目(批准号:2014146,2015166)和晋城市科技攻关项目(批准号:1201501004-22)资助的课题.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). （批准号:11504256）
