Classical models for electronic degrees of freedom: Derivation via spin analogy and application to F*+H/sub 2/. -->. F+H/sub 2/
By invoking the formal equivalence of a finite level quantum mechanical system to a quantum spin in an external field, this paper shows how a classical model can be constructed for an arbitrary finite level quantum system. For two-state and three-state cases this leads to the same classical Hamiltonian that was obtained earlier by other more heuristic methods, but it shows how to treat the general F-state case. The purpose of this overall approach is to be able to represent the electronic states in electronically nonadiabatic collision processes by a classical degree of freedom so that all degrees of freedom, electronic and heavy particle (i.e., translation, rotation, and vibration) can be treated on a consistent dynamical footing. Application of this model to the quenching of F* (/sup 2/P/sub 1/2/) by collisions with H/sub 2/ is described, and this completely classical approach is seen to give excellent agreement with the quantum mechanical coupled channel calculations of Rebentrost and Lester.
- Research Organization:
- Department of Chemistry and Materials and Molecular Research Division of the Lawrence Berkeley Laboratory, University of California, Berkeley California 94720
- OSTI ID:
- 6092394
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 71:5
- Country of Publication:
- United States
- Language:
- English
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ATOM-MOLECULE COLLISIONS
MATHEMATICAL MODELS
FLUORINE
HYDROGEN
CLASSICAL MECHANICS
ELECTRONIC STRUCTURE
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ATOM COLLISIONS
COLLISIONS
CRYOGENIC FLUIDS
DE-EXCITATION
ELEMENTS
ENERGY LEVELS
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ENERGY-LEVEL TRANSITIONS
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640304* - Atomic
Molecular & Chemical Physics- Collision Phenomena