Simulation of Electronic Circular Dichroism with Rigid Kohn−Sham Orbitals: A Computational Experiment
نویسندگان
چکیده
منابع مشابه
Simulation of Electronic Circular Dichroism with Rigid Kohn-Sham Orbitals: A Computational Experiment
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 ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 1999
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp982550d