Classical trajectory model for electronically nonadiabatic collision phenomena. A classical analog for electronic degrees of freedom

Journal Article · Fri Dec 01 04:00:00 EST 1978 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.436463· OSTI ID:6798411

Miller, W H; McCurdy, C W

A theoretical model of electronically nonadiabatic collision processes is proposed which describes all degrees of freedom, electronic and heavy particle (translation, rotation, and vibration), by classical mechanics. The advantage of such an approach is that since all degrees of freedom are treated on the same dynamical footing (i.e., via classical mechanics), all dynamical effects are described correctly (even resonance effects in electronic to vibrational/rotational energy transfer). Calculations can be carried out within the framework of the standard quasiclassical trajectory method. The key element in making this approach successful is being able to construct a classical model for the electronic degrees of freedom, and several approaches for doing this are described.

• Research Organization: Department of Chemistry and Materials and Molecular Research Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
• OSTI ID: 6798411
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 69:11; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
BORN-OPPENHEIMER APPROXIMATION
CLASSICAL MECHANICS
COLLISIONS
ELECTRONIC STRUCTURE
ENERGY
MECHANICS
MOLECULE COLLISIONS
POTENTIAL ENERGY