Potential surface for the collinear collision of Ne and H/sub 2//sup +/. [eendoergicity, surface parametrization]

Journal Article · Wed Sep 01 00:00:00 EDT 1976 · J. Chem. Phys.; (United States)

OSTI ID:7178689

Hayes, E F; Siu, A K.Q.; Chapman, Jr, F M; Matcha, R L

A potential energy surface for the Ne--H/sub 2//sup +/ reaction has been obtained in the LCAO--MO--SCF approximation. Analysis of the surface indicates that the reaction Ne+H/sub 2//sup +/..-->..NeH/sup +/+H should proceed with an endoergicity of 12 kcal/mole, in agreement with the experimental results of Chupka and Russell. Several procedures for parameterizing a diatomics-in-molecules (DIM) representation of the NeH/sub 2//sup +/ surface are considered. The results show that an accurate representation of the SCF surface can be obtained from the DIM model using a minimum of diatomic and triatomic data. (AIP)

• Research Organization: Department of Chemistry, William Marsh Rice University, Houston, Texas 77001
• OSTI ID: 7178689
• Journal Information: J. Chem. Phys.; (United States), Vol. 65:5
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
HYDROGEN IONS 1 PLUS
ION-ATOM COLLISIONS
NEON
CHEMICAL REACTIONS
HYDROGEN
INTERMOLECULAR FORCES
NEON HYDRIDES
ATOM COLLISIONS
CATIONS
CHARGED PARTICLES
COLLISIONS
CRYOGENIC FLUIDS
ELEMENTS
FLUIDS
HYDRIDES
HYDROGEN COMPOUNDS
HYDROGEN IONS
ION COLLISIONS
IONS
NEON COMPOUNDS
NONMETALS
RARE GAS COMPOUNDS
RARE GASES
640304* - Atomic
Molecular & Chemical Physics- Collision Phenomena