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Volumn 130, Issue 23, 2009, Pages

The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY TRANSFER; SOLVENTS;

EID: 84962463391     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3148777     Document Type: Article
Times cited : (139)

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    • Although the linear terms in Eq. can account only for electron transfer, but not energy transfer, the higher order terms must account for energy transfer as well. For instance, assuming that energy excitations yield a different charge density, we have successfully found the energy localized states of OMP-3 by minimizing the variance of the octupole moments of the system. Focusing on higher order moments has the drawback, however, that any algorithm will not be invariant to translations of the origin. For this reason, we have not pursued this approach here.
    • Although the linear terms in Eq. can account only for electron transfer, but not energy transfer, the higher order terms must account for energy transfer as well. For instance, assuming that energy excitations yield a different charge density, we have successfully found the energy localized states of OMP-3 by minimizing the variance of the octupole moments of the system. Focusing on higher order moments has the drawback, however, that any algorithm will not be invariant to translations of the origin. For this reason, we have not pursued this approach here.
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    • Attachment/detachment plots are generated by subtracting the one-electron density matrix of the ground state from that of the excited state, and separating positive and negative eigenvectors. See Ref. for more details.
    • Attachment/detachment plots are generated by subtracting the one-electron density matrix of the ground state from that of the excited state, and separating positive and negative eigenvectors. See Ref. for more details.
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    • The question has been posed before as to the magnitude of the derivative couplings arising from the GMH method, but we are unaware of any computational studies estimating them. Conversely, however, there is an analytical expression by Kryachko, specific to the two-state problem, showing how big the off-diagonal dipole element ought to be (rather than zero, which is the GMH ansatz) in order for the derivative couplings to vanish. See Refs..
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