RT Journal Article
SR Electronic
T1 Potential Energy Surface Including Electron Correlation for F + H2 → FH + H: Refined Linear Surface
JF Science
JO Science
FD American Association for the Advancement of Science
SP 1412
OP 1414
DO 10.1126/science.176.4042.1412
VO 176
IS 4042
A1 Bender, Charles F.
A1 O'Neil, Stephen V.
A1 Pearson, Peter K.
A1 Schaefer, Henry F.
YR 1972
UL http://science.sciencemag.org/content/176/4042/1412.abstract
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.