Electronic States of Difluorocarbene Calculated by Multireference Configuration Interaction Method

• 作 者: 孙二平 任廷琦 刘启鑫 苗泉 张进娟 徐海峰 闫冰
• 机 构: College of Electrical Engineering and Automation,Shandong University of Science and Technology,Colle
• 出 处: Chinese Physics Letters
• 发表日期: 2016年02期
• 关键词: Configuration dissociation correction Davidson singlet oscillator excited vibrat

We investigate the geometries and energies of seven electronic states X~1A_1,A~1B_1,a~3B_1,B~1A_2,b~3A_2,C~1B_2and c~3B_2 of CF_2 carbene using internally contracted multireference configuration interaction methods including Davidson correction(icMRCI+Q) with different basis sets aug-cc-pVXZ(X=T,Q,5).For the first time,the potential energy curves of electronic states of CF2 related to the lowest dissociation limit are calculated at the icMRCI+Q/aug-cc-pVTZ level.The ab initio results will further increase our understanding of the structures and dynamics of electronic states of CF_2 radical.

We investigate the geometries and energies of seven electronic states X ~ 1A_1, A ~ 1B_1, a ~ 3B_1, B ~ 1A_2, b ~ 3A_2, C ~ 1B_2 and c ~ 3B_2 of CF_2 carbene using internally contracted multireference configuration interaction methods including Davidson correction ( icMRCI + Q) with different basis sets aug-cc-pVXZ (X = T, Q, 5). For the first time, the potential energy curves of electronic states of CF2 related to the lowest dissociation limit are calculated at the icMRCI + Q / aug-cc-pVTZ level.The ab initio results will further increase our understanding of the structures and dynamics of electronic states of CF_2 radical.