Switendick criterion for stable hydrides
- 15 May 1985
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 31 (10) , 6726-6730
- https://doi.org/10.1103/physrevb.31.6726
Abstract
The interaction between a pair of hydrogen (H) atoms embedded in a metal matrix has been studied by using the self-consistent-field molecular-orbital method. The total energy of the cluster as a function of H-H separation reveals two minima corresponding to the bond lengths of molecular hydrogen and metal-hydrogen dimer. It is suggested that the stronger metal-hydrogen bonding may be responsible for the 2.1 Å minimum H-H distance observed by Switendick in stable metal hydrides.Keywords
This publication has 7 references indexed in Scilit:
- Structural properties of microcrystallitesPhysical Review B, 1984
- Hydrides of intermetallic compounds: A review of stabilities, stoichiometries and preferred hydrogen sitesJournal of the Less Common Metals, 1983
- Interstitial site occupation in ZrNiHJournal of the Less Common Metals, 1982
- Band Structure Calculations for Metal Hydrogen Systems*Zeitschrift für Physikalische Chemie, 1979
- Transition-metal hydrides: Electronic structure and the heats of formationPhysical Review B, 1978
- Self-Consistent Molecular Orbital Methods. IV. Use of Gaussian Expansions of Slater-Type Orbitals. Extension to Second-Row MoleculesThe Journal of Chemical Physics, 1970
- Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic OrbitalsThe Journal of Chemical Physics, 1969