Liu and Siegbahn’s recent calculations on the potential energy surface start for H+H2 provide us with the most accurately known potential energy surface for any chemical reaction. We have made an accurate least‐squares fit to this surface which satisfies several criteria for use in scattering calculations, including essentially exact agreement with all saddle point properties and being reasonably compact. With eight nonlinear parameters and 15 linear parameters we fit all 267 ab initio points with a root‐mean‐square error of 0.17 kcal/mol and a maximum absolute deviation of 0.55 kcal/mol. The spherical average of the interaction potential is in good agreement with the recent experimental estimate of Gengenbach, Hahn, and Toennies.
REFERENCES
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G. C. Schatz, Ph.D. thesis, California Institute of Technology, Pasadena, 1976.
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See, e.g., the review and extensive references in
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atomic unit of energy. All calculations were performed in atomic units (a.u.) but many of the results with units of energy are reported in kcal/mol to conform to standard parctice in kinetics. To make the conversion we used obtained from
E. R.
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See AIP document PAPS JCPSA‐68‐2466‐18 for 18 pages of appendix consisting of a program listing, test output, and a complete table of potential values.
Order by PAPS number and journal reference from American Institute of Physics, Physics Auxiliary Publication Service, 335 East 45th Street, New York, NY 10017. The price is $1.50 for each microfiche (98 pages), or $5.00 for photocopies up to 30 pages with $0.15 for each additional page over 30 pages. Airmail additional. Make checks payable to American Institute of Physics. This material also appears in Current Physics Microfilm, the monthly micorfilm edition of the complete set of journals published by AIP, on the frames immediately following this journal article.
25.
26.
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31.
The discussion of the sign of the DHR potential on p. 180 of Ref. 13 is not concerned with the larger distances.
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I.
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(1968
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