Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory.

The article reports on the study which looks into the relevance of the time-dependent density functional theory (TDDFT) on the excitations of the charge transfer molecular complexes (CTMC). It states that TDDFT is particularly helpful in predicting the optical spectra and the excited state of molecu...

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Detalles Bibliográficos

Publicado en:	Journal of the American Chemical Society Vol. 131; no. 8; pp. 2818 - 2821
Autores principales:	Stein, Tamar, Kronik, Leeor, Baer, Roi
Formato:	Artículo
Publicado:	American Chemical Society 3/4/2009
Materias:	Charge transfer Density functionals Optical spectroscopy Electrons Functional analysis
Acceso en línea:	Ver este registro en EBSCOhost