Self-consistent eikonal treatment of diabatic rearrangement: Model H/sup +/+H/sub 2/ calculations

Journal Article · Thu Mar 15 04:00:00 EST 1984 · J. Chem. Phys.; (United States)

OSTI ID:5142172

Olson, J A; Micha, D A

An eikonal treatment of nonadiabatic reactions, in which nuclear positions and momenta are self-consistently coupled to electronic transition amplitudes in a Hamiltonian formalism, is applied to H/sup +/+H/sub 2/ collisions where both electron transfer and nuclear rearrangement may occur. The approach is based on the diabatic electronic representation and uses potential energy surfaces and momentum couplings obtained within the method of diatomics-in-molecules. Equations of motion are obtained for hyperspherical coordinates in a model collinear treatment. Calculations carried out at collision energies 1 eV above the n = 4 threshold of H/sub 2/ illustrate reactive and nonreactive processes, electron transfer, and translational-vibrational energy transfer. Results for total electron transfer probabilities are compared with other calculations within the same model.

• Research Organization: Departments of Chemistry and of Physics, University of Florida, Gainesville, Florida 32611
• OSTI ID: 5142172
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 80:6; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC IONS
CATIONS
CHARGED PARTICLES
COLLISIONS
EIKONAL APPROXIMATION
ELECTRON TRANSFER
ELEMENTS
ENERGY TRANSFER
HYDROGEN
HYDROGEN IONS
HYDROGEN IONS 1 PLUS
ION COLLISIONS
ION-MOLECULE COLLISIONS
IONS
MOLECULE COLLISIONS
NONMETALS