Quasi-classical scattering study with Fourier analysis of the H + H/sub 2/ and D + H/sub 2/ reactions at E/sub rel/ = 0. 65 eV. Comparison of results on two potential energy surfaces

Journal Article · Wed Mar 28 23:00:00 EST 1984 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j150651a024· OSTI ID:6685355

Hillenbrand, E A; Main, D J; Jorgensen, A D; Gislason, E A

A quasi-classical trajectory study of the H + H/sub 2/ and D + H/sub 2/ reactions has been carried out at E/sub rel/ = 0.65 eV. The calculations were carried out for both the Porter-Karplus and Siegbahn-Liu-Truhlar-Horowitz potential energy surfaces. Very accurate determinations have been made of the product vibrational, rotational, and translational energy distributions using Fourier analysis. The results for the different reactions and different surfaces are compared with each other and with other work on these systems. The results indicate that there is little coupling between vibrational and translational degrees of freedom except very near the transition state. 7 figures, 4 tables.

• Research Organization: Indiana State Univ., Evansville
• OSTI ID: 6685355
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 88:7; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400202* -- Isotope Effects
Isotope Exchange
& Isotope Separation
ANGULAR DISTRIBUTION
CHEMICAL REACTIONS
CLASSICAL MECHANICS
COMPARATIVE EVALUATIONS
DEUTERIUM
DISTRIBUTION
ELEMENTS
ENERGY
ENERGY SPECTRA
FOURIER ANALYSIS
HYDROGEN
HYDROGEN ISOTOPES
ISOTOPE EFFECTS
ISOTOPES
LIGHT NUCLEI
MATHEMATICAL MODELS
MECHANICS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
POTENTIAL ENERGY
SCATTERING
SPECTRA
STABLE ISOTOPES