1995
DOI: 10.1063/1.468773
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Rate expressions for excitation transfer. III. An ab initio study of electronic factors in excitation transfer and exciton resonance interactions

Abstract: A detailed theory for electronic aspects of electronic excitation (energy) transfer (EET) for sandwich dimers was derived in paper II of this series [J. Chem. Phys. 101, 10 521 (1994)]. In II, the electronic transfer matrix element for EET was evaluated, then simplified to various levels of approximation. The results of ab initio molecular orbital calculations on an ethene sandwich dimer are reported here in order to test and quantify the theory of II. The calculations were undertaken using a STO-6G basis set … Show more

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Cited by 135 publications
(182 citation statements)
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“…The first two come from the polarization effect and Dexter exchange effect [33]: the transition dipoles localized at A but computed in the presence of B are higher than transition dipoles computed without the presence of B; the Dexter part which is taken into account by our method contributes to H 14 with the opposite sign of the Coulomb part. The other two reasons are the overlap effect and the effect stemming from the contributions of CT configuration [17,34], which are taken into account by our method but not by dipole-dipole approximation.…”
Section: Singlet-to-singlet Energy Transfermentioning
confidence: 99%
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“…The first two come from the polarization effect and Dexter exchange effect [33]: the transition dipoles localized at A but computed in the presence of B are higher than transition dipoles computed without the presence of B; the Dexter part which is taken into account by our method contributes to H 14 with the opposite sign of the Coulomb part. The other two reasons are the overlap effect and the effect stemming from the contributions of CT configuration [17,34], which are taken into account by our method but not by dipole-dipole approximation.…”
Section: Singlet-to-singlet Energy Transfermentioning
confidence: 99%
“…In Scholes' work [17,19], ethylene dimers are also adopted as example. Here STO-6G is utilized as the basis set.…”
Section: Singlet-to-singlet Energy Transfermentioning
confidence: 99%
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“…[28][29][30] By considering the interaction between Frenkel and charge-transfer excited configurations, 28 they identified the dominant non-Coulombic short range contributions, both depending on intermolecular orbital overlap: a penetration interaction which generally reinforces the Coulombic term, 29 and the Dexter exchange interaction, which opposes it but is of much smaller magnitude. 30 The total excitonic coupling, which captures the global effect of Coulombic and short range contributions, can be computed relatively easily -albeit at a higher computational cost -by using one of the available diabatization techniques based on various molecular properties. 21,[31][32][33][34] In these approaches, the adiabatic electronic Hamiltonian of the system is transformed into a diabatic Hamiltonian where the off-diagonal elements are the couplings between diabatic excited states.…”
Section:   a B A Bmentioning
confidence: 99%