On generalized Mulliken-Hush approach of electronic transfer: Inclusion of non-zero off-diagonal diabatic dipole moment
Journal Article
·
· Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory
- Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Chemistry
The electronic coupling between the initial and final diabatic states is the major factor that determines the rate of electron transfer. A general formula for the adiabatic-to-diabatic mixing angle in terms of the electronic dipole moments is derived within a two-state model. It expresses the electronic coupling determining the rate of electronic transfer in terms of the off-diagonal diabatic dipole moment.
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- FG02-91ER14189
- OSTI ID:
- 351584
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Vol. 103, Issue 22; Other Information: PBD: 3 Jun 1999
- Country of Publication:
- United States
- Language:
- English
Similar Records
Calculation of electronic coupling matrix elements for ground and excited state electron transfer reactions: Comparison of the generalized Mulliken{endash}Hush and block diagonalization methods
Diabatization based on the dipole and quadrupole: The DQ method
Nonadiabatic perturbations and fine structure splittings in the 1,2 [sup 3][Pi][sub [ital g]] states of B[sub 2]: An analysis based on adiabatic and rigorous diabatic states
Journal Article
·
Sun Jun 01 00:00:00 EDT 1997
· Journal of Chemical Physics
·
OSTI ID:351584
Diabatization based on the dipole and quadrupole: The DQ method
Journal Article
·
Sun Sep 21 00:00:00 EDT 2014
· Journal of Chemical Physics
·
OSTI ID:351584
+1 more
Nonadiabatic perturbations and fine structure splittings in the 1,2 [sup 3][Pi][sub [ital g]] states of B[sub 2]: An analysis based on adiabatic and rigorous diabatic states
Journal Article
·
Wed Jun 01 00:00:00 EDT 1994
· Journal of Chemical Physics; (United States)
·
OSTI ID:351584