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Science 30 June 1972:
Vol. 176. no. 4042, pp. 1412 - 1414
DOI: 10.1126/science.176.4042.1412
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Articles

Potential Energy Surface Including Electron Correlation for F + H2 rarr FH + H: Refined Linear Surface

Charles F. Bender 1, Stephen V. O'Neil 1, Peter K. Pearson 2, and Henry F. Schaefer III 2

1 Lawrence Livermore Laboratory, University of California, Livermore 94550
2 Department of Chemistry and Lawrence Berkeley Laboratory, University of California, Berkeley 94720

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.


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
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