Charge transfer transition for symmetry-forbidden charge transfer interaction. Theory and experimental verification
نویسندگان
چکیده
منابع مشابه
Charge Transfer Transition for Symmetry-forbidden Charge Transfer Interaction. Theory and Experimental Verification
The group theoretical analysis of the electronic structure of l,4-dihydro-l,4-bis (dicyanoinethylene)triptycene leads to an interesting but rarely documented notion, "charge transfer transition for symmetry forbidden charge transfer interaction" , which was supported by the substituent effects on the charge transfer band shifts. The substituent effects on the charge transfer band shifts were al...
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The charge-transfer (CT) together with the polarization energy appears at second and higher orders in symmetry-adapted perturbation theory (SAPT). At present there is no theoretically compelling way of isolating the charge-transfer energy that is simultaneously basis-set independent and applicable for arbitrary intermolecular separation. We argue that the charge-transfer can be interpreted as a...
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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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ژورنال
عنوان ژورنال: Pure and Applied Chemistry
سال: 1983
ISSN: 1365-3075,0033-4545
DOI: 10.1351/pac198855020323