期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 2, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3291026
关键词
excited states; liquid theory; organic compounds; polarisability; SCF calculations; solvent effects
资金
- Norwegian Research Council [179568/V30]
- YFF [162746/V00]
- Nanomat Program [158538/431]
- Norwegian Supercomputing
The theory and an implementation of the solvent contribution to the cubic response function for the polarizable continuum model for multiconfigurational self-consistent field wave functions is presented. The excited-state polarizability of benzene, para-nitroaniline, and nitrobenzene has been obtained from the double residue of the cubic response function calculated in the presence of an acetonitrile and dioxane solvent. The calculated excited-state polarizabilities are compared to results obtained from the linear response function of the explicitly optimized excited states.
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