Abstract
Within a given simple model hamiltonian of extended Hiickel, Hubbard or CNDO type, we derive, using perturbation theory, an expression for the effective transfer rate of an electron or hole from one region within the molecule to another. Vibronic interactions, though crucial to the real, observed rate process, are ignored for present purposes; rather, attention is focused on comparative electronic effects. Perturbation theory is used to derive relations for effective transfer integrals. Application to mixed valence dimeric systems as well as to substituted biphenyl derivatives is suggested. Brief comparison with other treatments is outlined.
| Original language | English |
|---|---|
| Pages (from-to) | 1233-1245 |
| Number of pages | 13 |
| Journal | Molecular Physics |
| Volume | 32 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - 1976 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Molecular Biology
- Biophysics
- Condensed Matter Physics
Cite this
Intramolecular electron transfer : Simple theory of purely electronic effects. / Ratner, Mark A.; Ondrechen, Mary Jo.
In: Molecular Physics, Vol. 32, No. 5, 1976, p. 1233-1245.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Intramolecular electron transfer
T2 - Simple theory of purely electronic effects
AU - Ratner, Mark A.
AU - Ondrechen, Mary Jo
PY - 1976
Y1 - 1976
N2 - Within a given simple model hamiltonian of extended Hiickel, Hubbard or CNDO type, we derive, using perturbation theory, an expression for the effective transfer rate of an electron or hole from one region within the molecule to another. Vibronic interactions, though crucial to the real, observed rate process, are ignored for present purposes; rather, attention is focused on comparative electronic effects. Perturbation theory is used to derive relations for effective transfer integrals. Application to mixed valence dimeric systems as well as to substituted biphenyl derivatives is suggested. Brief comparison with other treatments is outlined.
AB - Within a given simple model hamiltonian of extended Hiickel, Hubbard or CNDO type, we derive, using perturbation theory, an expression for the effective transfer rate of an electron or hole from one region within the molecule to another. Vibronic interactions, though crucial to the real, observed rate process, are ignored for present purposes; rather, attention is focused on comparative electronic effects. Perturbation theory is used to derive relations for effective transfer integrals. Application to mixed valence dimeric systems as well as to substituted biphenyl derivatives is suggested. Brief comparison with other treatments is outlined.
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UR - http://www.scopus.com/inward/citedby.url?scp=84951141121&partnerID=8YFLogxK
U2 - 10.1080/00268977600102641
DO - 10.1080/00268977600102641
M3 - Article
VL - 32
SP - 1233
EP - 1245
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 5
ER -