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Generalization of the Mulliken-Hush treatment for the calculation of electron transfer matrix elements

โœ Scribed by Robert J. Cave; Marshall D. Newton

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
402 KB
Volume
249
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

A new method for the calculation of the electronic coupling matrix element for electron transfer processes is introduced and results for several systems are presented. The method can be applied to ground and excited state systems and can be used in cases where several states interact strongly. Within the set of states chosen it is a non-perturbative treatment, and can be implemented using quantities obtained solely in terms of the adiabatic states. Several applications based on quantum chemical calculations are briefly presented. Finally, since quantities for adiabatic states are the only input to the method, it can also be used with purely experimental data to estimate electron transfer matrix elements.

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