Charge Transfer in Partition Theory
نویسندگان
چکیده
منابع مشابه
Charge transfer in partition theory.
The recently proposed partition theory (PT) (J. Phys. Chem. A2007, 111, 2229.) is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule, 1DAB. It is shown that a sharp definition for the charge of molecular fragments emerges from PT and that the ensuing population analysis can be used to study how charge redistributes during dissociation and the implications of that...
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Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in their computational modeling, due to its unprecedented balance between accuracy and efficiency. However, although exact in principle, in practise approximations ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2009
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp807967e