Calculation of H-H potential energies and fusion rates in Pd sub x H sub 2 clusters ( x =2,4)
- Departamento de Fisica Aplicada, Universidad de Alicante, Apartado 99, 03080 Alicante (Spain)
- Departamento de Quimica Fisica, Universidad de Alicante, Apartado 99, 03080 Alicante (Spain)
The H-H interaction potential in Pd{sub {ital x}}H{sub 2} ({ital x}=2,4) clusters is investigated by means of {ital ab} {ital initio} Hartree-Fock techniques. Both linear arrangements and spatial configurations, in which the H-H bond is taken perpendicular to the line, or plane, of the Pd atoms, are considered. The Pd-Pd distances are kept fixed while the H-H potential-energy curves are calculated. Only the linear geometry allows a reduction of the H-H distance with respect to the gas phase. Fusion rates are calculated for the latter geometry. Our results show that, even for the unrealistic situation in which the two H atoms are in between two Pd atoms at the shortest distance found in the metal (5.2 a.u.), the fusion rate (10{sup {minus}56}) is far below the values inferred by some authors from experimental data.
- OSTI ID:
- 6384505
- Journal Information:
- Physical Review, B: Condensed Matter; (USA), Vol. 42:8; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
HYDROGEN
ATOMIC MODELS
PALLADIUM HYDRIDES
CHEMICAL BONDS
HARTREE-FOCK METHOD
POTENTIALS
ELEMENTS
HYDRIDES
HYDROGEN COMPOUNDS
MATHEMATICAL MODELS
NONMETALS
PALLADIUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
360603* - Materials- Properties
400201 - Chemical & Physicochemical Properties