The roles of electronic exchange and correlation in charge-transfer-to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase

2008 ◽  
Vol 129 (16) ◽  
pp. 164505 ◽  
Author(s):  
William J. Glover ◽  
Ross E. Larsen ◽  
Benjamin J. Schwartz
Keyword(s):  
Charge Transfer ◽  
Condensed Phase ◽  
Solvent Dynamics ◽  
Exchange And Correlation

scholarly journals Quantum Calculations on Ion Channels: Why Are They More Useful Than Classical Calculations, and for Which Processes Are They Essential?

Symmetry ◽  
2021 ◽  
Vol 13 (4) ◽  
pp. 655
Author(s):  
Alisher M. Kariev ◽  
Michael E. Green
Keyword(s):  
Charge Transfer ◽  
Ion Channels ◽  
Correlation Energy ◽  
Force Fields ◽  
Critical Role ◽  
Atomic Scale ◽  
Quantum Calculations ◽  
Interatomic Distances ◽  
Classical Analogue ◽  
Exchange And Correlation

There are reasons to consider quantum calculations to be necessary for ion channels, for two types of reasons. The calculations must account for charge transfer, and the possible switching of hydrogen bonds, which are very difficult with classical force fields. Without understanding charge transfer and hydrogen bonding in detail, the channel cannot be understood. Thus, although classical approximations to the correct force fields are possible, they are unable to reproduce at least some details of the behavior of a system that has atomic scale. However, there is a second class of effects that is essentially quantum mechanical. There are two types of such phenomena: exchange and correlation energies, which have no classical analogues, and tunneling. Tunneling, an intrinsically quantum phenomenon, may well play a critical role in initiating a proton cascade critical to gating. As there is no classical analogue of tunneling, this cannot be approximated classically. Finally, there are energy terms, exchange and correlation energy, whose values can be approximated classically, but these approximations must be subsumed within classical terms, and as a result, will not have the correct dependence on interatomic distances. Charge transfer, and tunneling, require quantum calculations for ion channels. Some results of quantum calculations are shown.

scholarly journals Combining Theory and Experiment for Understanding of Ultrafast Photoinduced Charge-Transfer Processes

2020 ◽  
pp. 91-99
Author(s):  
Eric Vauthey
Keyword(s):  
Charge Transfer ◽  
Condensed Phase ◽  
Photoinduced Charge Transfer ◽  
Transfer Processes ◽  
Experimental Spectroscopy ◽  
Photoinduced Charge ◽  
Theory And Experiment

This article gives a brief overview of the longstanding collaboration between our experimental spectroscopy group in Geneva and the theoretical group lead by Prof. A.I. Ivanov in Volgograd. This fruitful collaboration resulted in a significant increase of our understanding of the dynamics of several ultrafast chargetransfer processes in the condensed phase.

Effect of proton acceptors on the condensed phase radiolysis of cyclohexane-d12 in cyclopentane

1968 ◽  
Vol 46 (22) ◽  
pp. 3531-3535
Author(s):  
J. A. Stone
Keyword(s):  
Charge Transfer ◽  
Proton Transfer ◽  
Condensed Phase ◽  
Previous Suggestion ◽  
Resonance Charge

C2H5OH decreases the HD and D2 yields from small concentrations of c-C6D12 in c-C5H10. The results are consistent with a previous suggestion that the enhanced yields in this system are due to exothermic charge transfer. Charge transfer to c-C6D12 is only ~ 10% as efficient as proton transfer to C2H5OH at 4.1 mole % c-C6D12 or C2H5OH. Experiments at 196 and 77 °K suggest that resonance charge transfer in the cyclopentane matrix may occur to some extent.

scholarly journals Condensed Phase Laser Induced Harpoon Reactions

1988 ◽  
Vol 9 (1-3) ◽  
pp. 1-26 ◽  
Author(s):  
Mario E. Fajardo ◽  
R. Withnall ◽  
J. Feld ◽  
F. Okada ◽  
W. Lawrence ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Condensed Phase ◽  
Rare Gas ◽  
Many Body ◽  
Phase Dynamics ◽  
Two Photon ◽  
Radiation Fields ◽  
Electron Transitions ◽  
Charge Transfer Reactions

Laser induced charge transfer reactions of halogens in rare gas solids and liquids provide a powerful means for the study of condensed phase dynamics. Many-body effects with respect to both electronic and nuclear coordinates, and cooperative interactions with radiation fields, are some of the studied phenomena that are highlighted in this article.The pertinence of these ionic reactions to chemistry in solids is demonstrated in photodissociation studies of molecular halogens in rare gas matrices. The coexistence of both delocalized and localized charge transfer states in solid xenon doped with atomic halogens is presented and dynamical consequences—charge separation, self-trapping and energy storage—are discussed. Static and dynamic solvent effects in liquid phase harpoon reactions are considered. The characterization of cooperative excitations— two-photon, two-electron transitions—in liquid solutions is presented.

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