Valence bond model potential energy surface for H4
- 1 April 1980
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 72 (7) , 3859-3868
- https://doi.org/10.1063/1.439666
Abstract
Potential energy surfaces for the H4 system are derived using the valence bond procedure. An ab initio evaluation of the valence bond energy expression is described and some of its numerical properties are given. Next, four semiempirical evaluations of the valence bond energy are defined and parametrized to yield reasonable agreement with various ab initio calculations of H4 energies. Characteristics of these four H4 surfaces are described by means of tabulated energy minima and equipotential contour maps for selected geometrical arrangements of the four nuclei.Keywords
This publication has 67 references indexed in Scilit:
- Quantum chemistry by random walk: H4 squareInternational Journal of Quantum Chemistry, 1979
- Excited potential energy hypersurfaces for hydrogen (H4) at trapezoidal geometries. Relation to photochemical 2s + 2s processesJournal of the American Chemical Society, 1976
- Intermolecular interactions-dependence on inter- and intra-molecular distances. A configuration interaction study of the H2...H2 systemTheoretical Chemistry Accounts, 1972
- Isotope exchange rates. VI. Homogeneous self-exchange in hydrogen deuterideJournal of the American Chemical Society, 1968
- Potential Energy Surface for H3The Journal of Chemical Physics, 1964
- The Forces Between Hydrogen MoleculesPhysical Review B, 1953
- The Forces Between Hydrogen MoleculesPhysical Review B, 1943
- The non spherical potential field between two hydrogen moleculesPhysica, 1942
- Molecular Energy Levels and Valence BondsPhysical Review B, 1931
- THE ENERGY OF ACTIVATION FOR BIMOLECULAR REACTIONS INVOLVING HYDROGEN AND THE HALOGENS, ACCORDING TO THE QUANTUM MECHANICSJournal of the American Chemical Society, 1931