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Full-Text Articles in Physical Sciences and Mathematics
Franck-Condon Effects In Collision-Induced Electronic Energy Transfer: I2(E;V=1,2)+He,Ar, Pooja P. Chandra , '03, Thomas Alex Stephenson
Franck-Condon Effects In Collision-Induced Electronic Energy Transfer: I2(E;V=1,2)+He,Ar, Pooja P. Chandra , '03, Thomas Alex Stephenson
Chemistry & Biochemistry Faculty Works
Collisions of I-2 in the E electronic state with rare gas atoms result in electronic energy transfer to the D, beta, and D-' ion-pair electronic states. Rate constants for each of these channels have been measured when I-2 is initially prepared in the J=55, v=1 and 2 levels in the E state. The rate constants and effective hard sphere collision cross sections confirm the trends observed when v=0 in the E state is initially prepared: He collisions favor population of the D state, while Ar collisions favor population of the beta state. Final state vibrational level distributions are determined by …
Collision-Induced Non-Adiabatic Transitions Between The Ion-Pair States Of Molecular Iodine: A Challenge For Experiment And Theory, T. V. Tscherbul, A. A. Buchachenko, M. E. Akopyan, S. A. Poretsky, A. M. Pravilov, Thomas Alex Stephenson
Collision-Induced Non-Adiabatic Transitions Between The Ion-Pair States Of Molecular Iodine: A Challenge For Experiment And Theory, T. V. Tscherbul, A. A. Buchachenko, M. E. Akopyan, S. A. Poretsky, A. M. Pravilov, Thomas Alex Stephenson
Chemistry & Biochemistry Faculty Works
The ion-pair states of molecular iodine provide a unique system for studying the efficiency, selectivity, and mechanisms of collision-induced non-adiabatic transitions. Non-adiabatic transitions between the first-tier ion-pair states in collisions with molecular partners and rare gases are analyzed and discussed. The qualitative features of the rate constants and product state distributions under single collision conditions are summarized and interpreted in terms of appropriate theoretical approaches. Two mechanisms for the non-adiabatic transitions are clearly identified. The first, operative for collisions involving molecular partners possessing permanent or transition electrostatic moments, is highly selective. It connects the initially prepared level in the E …
Finite Concentration Effects On Diffusion-Controlled Reactions, Chung Wong
Finite Concentration Effects On Diffusion-Controlled Reactions, Chung Wong
Chemistry & Biochemistry Faculty Works
The algorithm by Northrup, Allison, and McCammon has been used for two decades for calculating the diffusion-influenced rate-constants of enzymatic reactions. Although many interesting results have been obtained, the algorithm is based on the assumption that substrate-substrate interactions can be neglected. This approximation may not be valid when the concentration of the ligand is high. In this work, we constructed a simulation model that can take substrate-substrate interactions into account. We first validated the model by carrying out simulations in ways that could be compared to analytical theories. We then carried out simulations to examine the possible effects of substrate-substrate …