Theoretical study on the CuH + H. -->. Cu + H/sub 2/ reaction pathway

Journal Article · Thu Jan 16 00:00:00 EST 1986 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100274a015· OSTI ID:6014270

Ruiz, M E; Garcia-Prieto, J; Poulain, E; Ozin, G A; Poirier, R A; Matta, S M; Czismadia, I G; Gracie, C; Novaro, O

Quite recently, experimental results on the CuH + H ..-->.. Cu + H/sub 2/ thermal matrix phase reaction were reported, indicating that it proceeds with no activation barrier, and no evidence exists for an intermediate CuH/sub 2/ species at 10-13 K. Here the authors present a theoretical study of this reaction using variational and perturbational configuration interaction calculations with a relativistic pseudopotential (PSHONDO-CIPSI) set of programs. The results confirm the lack of a barrier and provide an explanation as to why the CuH/sub 2/ species may not be observed. 11 references, 3 figures, 3 tables.

• Research Organization: Instituto Mexicano de Petroleo, Mexico City
• OSTI ID: 6014270
• Journal Information: J. Phys. Chem.; (United States), Vol. 90:2
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
COPPER HYDRIDES
CHEMICAL REACTIONS
HYDROGEN
ACTIVATION ENERGY
CONFIGURATION INTERACTION
MOLECULAR STRUCTURE
PERTURBATION THEORY
POTENTIALS
RELATIVITY THEORY
THEORETICAL DATA
VARIATIONAL METHODS
COPPER COMPOUNDS
DATA
ELEMENTS
ENERGY
FIELD THEORIES
GENERAL RELATIVITY THEORY
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
NONMETALS
NUMERICAL DATA
TRANSITION ELEMENT COMPOUNDS
400201* - Chemical & Physicochemical Properties
360202 - Ceramics
Cermets
& Refractories- Structure & Phase Studies