Quasi-diabatic basis versus fixed electronic states in molecular systems
نویسندگان
چکیده
منابع مشابه
Characterizing the Locality of Diabatic States for Electronic Excitation Transfer By Decomposing the Diabatic Coupling†
A common strategy to calculate electronic coupling matrix elements for charge or energy transfer is to take the adiabatic states generated by electronic structure computations and rotate them to form localized diabatic states. In this paper, we show that, for intermolecular transfer of singlet electronic excitation, usually we cannot fully localize the electronic excitations in this way. Instea...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2013
ISSN: 1742-6588,1742-6596
DOI: 10.1088/1742-6596/428/1/012009