Simulation of electronic circular dichroism with rigid Kohn-Sham orbitals: A computational experiment

被引:21
作者
Bour, P [1 ]
机构
[1] Acad Sci Czech Republ, Inst Organ Chem & Biochem, CR-16610 Prague 6, Czech Republic
关键词
D O I
10.1021/jp982550d
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Electronic circular dichroism spectra transition energies and intensities were modeled using the independent particle model within the Kohn-Sham theory. The data obtained were compared with higher level calculations and experimental data. Since the model describes main features in the experimental spectra qualitatively well, it is being proposed as a fast and efficient simulation technique for systems which cannot be dealt with by more sophisticated computations. The best results were obtained with the common B3LYP hybrid density functional.
引用
收藏
页码:5099 / 5104
页数:6
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