Incorporation of electronically nonadiabatic effects into bimolecular reactive systems. I. Theory
- 1 February 1977
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 66 (3) , 1363-1371
- https://doi.org/10.1063/1.434032
Abstract
Electronic nonadiabatic interactions are smoothly incorporated into existing exact quantum mechanical methods for treating reactive (or nonreactive) bimolecular systems. A known method for treating reactive systems on a single surface is first given, and then it is shown how to proceed to include electronically nonadiabatic effects. The unexpected result is that the final equations are very similar to those of the one surface case and, therefore, existing methods for treating the single surface case can be directly applied to the many surface case. For the sake of simplicity the study is performed in the frame of the collinear model, but the treatment can easily be extended to three dimensional systems.Keywords
This publication has 15 references indexed in Scilit:
- An exact quantum mechanical treatment of charge transfer at low energies for the H++H2 reactive collinear systemThe Journal of Chemical Physics, 1976
- Quantum mechanical treatment of the collinear H+ + H2 system. Strong electronic transitions due to translational motionChemical Physics Letters, 1976
- Nonadiabatic transitions in chemical reactions: A quantum mechanical studyChemical Physics, 1975
- Adiabatic and diabatic representations for atom-molecule collisions: Treatment of the collinear arrangementChemical Physics Letters, 1975
- Quantum mechanical study of electronic transitions in collinear atom—diatom collisionsChemical Physics, 1975
- Quantum resonance effects in electronic-to-vibrational energy transfer in molecular collisionsThe Journal of Chemical Physics, 1974
- Diabatic and Adiabatic Representations for Atomic Collision ProblemsPhysical Review B, 1969
- Quantum-Mechanical Treatment of Inelastic Collisions. II. Exchange ReactionsThe Journal of Chemical Physics, 1968
- Tertiary and general-order collisions (II)Nuclear Physics, 1960
- Participation of Vibration in Exchange ReactionsThe Journal of Chemical Physics, 1959