PT  - JOURNAL ARTICLE
AU  - Bender, Charles F.
AU  - O'Neil, Stephen V.
AU  - Pearson, Peter K.
AU  - Schaefer, Henry F.
TI  - Potential Energy Surface Including Electron Correlation for F + H2 → FH + H: Refined Linear Surface
AID  - 10.1126/science.176.4042.1412
DP  - 1972 Jun 30
TA  - Science
PG  - 1412--1414
VI  - 176
IP  - 4042
4099  - http://science.sciencemag.org/content/176/4042/1412.short
4100  - http://science.sciencemag.org/content/176/4042/1412.full
SO  - Science1972 Jun 30; 176
AB  - 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.