期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 4, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3068531
关键词
HF calculations; ionisation potential; molecular electronic states; orbital calculations; SCF calculations; solvent effects; spectral line shift
资金
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) Japan [461, 19350010, 20550013, 452-20031014]
- Grants-in-Aid for Scientific Research [19350010, 20550013] Funding Source: KAKEN
The orbital energy of molecule is significantly shifted upon going from gas phase to solution phase. Based on Koopmans' theorem, the shift should be related to the change of ionization potential. However, the computed shift looks usually random and clear understanding has not been attained yet. Furthermore it is obtained only after solving complicated equations. In this study, we report a systematic framework for understanding the orbital energy shift by solvation effect and simple approximate formulae are presented.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据