Potential Energy Surface Including Electron Correlation for F + H 2 → FH + H: Refined Linear Surface
Authors:
- 30 June 1972
- journal article
- other
- Published by American Association for the Advancement of Science (AAAS) in Science
- Vol. 176 (4042) , 1412-1414
Abstract
A priori quantum mechanical calculations have been carried out at about 150 linear geometries for the fluorine plus hydrogen molecule system. An extended basis set of Gaussian functions was used, and electron correlation was treated explicitly by configuration interaction. Comparison with the experimental activation energy and exothermicity suggests that the theoretical potential surface is quite realistic.Keywords
This publication has 18 references indexed in Scilit:
- Potential Energy Surface Including Electron Correlation for the Chemical F + H2 → FH + H I. Preliminary SurfaceThe Journal of Chemical Physics, 1972
- Classical Dynamics of the Reaction of Fluorine Atoms with Hydrogen Molecules. II. Dependence on the Potential Energy SurfaceThe Journal of Chemical Physics, 1972
- Multiconfiguration Wavefunctions for the Water MoleculeThe Journal of Chemical Physics, 1971
- Cross Sections for Planar Reactive Collisions of H+H2The Journal of Chemical Physics, 1971
- Kinetic Energy of Ions Produced by Photoionization of HF and F2The Journal of Chemical Physics, 1971
- Semiclassical nature of atomic and molecular collisionsAccounts of Chemical Research, 1971
- Correlation of Experimental Rate Constants of the Hydrogen Exchange Reactions with a Theoretical H3 Potential Surface, Using Transition-State TheoryThe Journal of Chemical Physics, 1968
- A Natural Orbital Based Energy Calculation for Helium Hydride and Lithium HydrideThe Journal of Physical Chemistry, 1966
- 218. The reactions of fluorine atoms with alkanesJournal of the Chemical Society (Resumed), 1960
- On a New Method of Drawing the Potential Energy SurfaceThe Journal of Chemical Physics, 1955