Electronic degrees of freedom in classical mechanics. [F*, Br* reaction with H/sub 2/]

Technical Report · Sat Oct 01 04:00:00 EDT 1983

OSTI ID:5013185

Ali, D P

Electronic degrees of freedom are generally considered purely a quantum mechanical phenomenon not treatable within the framework of classical mechanics. It is shown that this statement is not true. A classical analog for electronic degrees of freedom developed my Miller (JCP 72, 2272(1980)) is shown to correctly describe Stuekelberg oscillations and electronic-vibrational and rotational resonance phenomenon, strictly quantum mechanical processes, within a classical Hamiltonian framework. Calculations are presented for F* and Br* reaction with H/sub 2/ in gas phase. A semiclassical model for electronic transitions developed by Miller and George (JCP 56, 5637(1972)) is coupled with both a Langevin model and a Generalized Langevin model and shown to correctly describe electronic dynamics in iodine recombination in a solvent. The results obtained are in good agreement with experiment.

• Research Organization: Lawrence Berkeley Lab., CA (USA)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 5013185
• Report Number(s): LBL-17304; ON: DE84008922
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
BROMINE
CLASSICAL MECHANICS
COLLISIONS
ELECTRONIC STRUCTURE
ELEMENTS
FLUIDS
FLUORINE
GASES
HALOGENS
HYDROGEN
IODINE
MECHANICS
MOLECULE COLLISIONS
NONMETALS
RECOMBINATION
SOLVENTS