Examination of Potential Energy Curves of CFCl by Multi-reference Configuration Interaction Method

We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV（T＋d）Z level with the other two geom...

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Bibliographic Details
Published in:Chinese physics letters 2015-12, Vol.32 (12), p.43-46
Main Author: 孙二平 刘启鑫 任廷琦 单石敏 徐海峰 闫冰
Format: Article
Language:English
Subjects:
三重态
几何参数
势能曲线
振子强度
检查
电子跃迁
离解极限
组态相互作用
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Summary:We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV（T＋d）Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.
ISSN:0256-307X
1741-3540
DOI:10.1088/0256-307X/32/12/123101