ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Theoretical issues that must be considered for calculating rates of intramolecular electron transfer are discussed. The process itself is well defined only if the ground state is well approximated by a localized electronic function (Robin-Day class I or II). Under those conditions, the linear-response formalism yields the rate as the Fourier transform of the particle-hole propagator. We discuss the validity of electron propagators as approximations to particle-hole propagators, and find that they are valid, for simple models, within the stability range of the Hartree-Fock procedure. The vibronic nature of the transfer process is stressed, and formal schemes are given for calculating direct and through-bridge transfer rates. Outstanding difficulties, and applications to biological systems, are very briefly noted.
Zusätzliches Material:
4 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560140514
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