Semiclassical investigation of electron transfer reactions in H/sup +//sub 2//H/sub 2/, H/sup +//sub 2//D/sub 2/, D/sup +//sub 2//H/sub 2/, and D/sup +//sub 2//D/sub 2/ collisions

Journal Article · Mon Oct 15 04:00:00 EDT 1984 · J. Chem. Phys.; (United States)

OSTI ID:6230389

Lee, C; DePristo, A E

The semiclassical energy conserving trajectory method has been used to determine state-to-state cross sections for the electron transfer reactions, H/sup +//sub 2//H/sub 2/, and isotopic variants. Accurate diabatic interactions were utilized. Calculations were performed for several reactant orientations, initial ion vibrational states, and relative kinetic energies. The state-to-state cross sections are used to test three simple models: an exponential gap correlation procedure, a Franck--Condon exponential gap correlation procedure, and a two-state calculational method. All three are found to be inadequate, and the failure is ascribed to the strongly coupled multistate nature of symmetric electron transfer reactions. We predict the variation of relative total electron transfer cross section with initial ion vibrational state for all four systems. The D/sup +//sub 2//H/sub 2/ system exhibits very unusual behavior at low kinetic energies. D/sup +//sub 2//H/sub 2/, and D/sup +//sub 2//D/sub 2/

• Research Organization: Department of Chemistry and Ames Laboratory, USDOE, Iowa State University, Ames, Iowa 50011
• OSTI ID: 6230389
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 81:8; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CATIONS
CHARGED PARTICLES
CHEMICAL REACTIONS
COLLISIONS
DEUTERIUM
DEUTERIUM IONS
ELECTRON TRANSFER
ELEMENTS
HYDROGEN
HYDROGEN IONS
HYDROGEN IONS 2 PLUS
HYDROGEN ISOTOPES
ION COLLISIONS
ION-MOLECULE COLLISIONS
IONS
ISOTOPES
LIGHT NUCLEI
MOLECULAR IONS
MOLECULE COLLISIONS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
SEMICLASSICAL APPROXIMATION
STABLE ISOTOPES