期刊
JOURNAL OF CHEMICAL PHYSICS
卷 119, 期 22, 页码 11574-11584出版社
AMER INST PHYSICS
DOI: 10.1063/1.1623742
关键词
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We present a self-consistent field algorithm for the restricted open-shell Kohn-Sham method which can be used to calculate excited states that have the same spatial symmetry as the corresponding ground states. The method is applied to pi-pi(*) transitions in polyenes, cyanines, and protonated imines. Excitation energies obtained with gradient corrected functionals are found to be significantly redshifted; the shift is constant within a homologous series. Planar excited state geometries have been optimized for all systems.(C) 2003 American Institute of Physics.
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