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Exact quantum Monte Carlo calculations of the potential energy surface for the reaction H+H2→H2+H (1994)

Diedrich, Drake L. ; Anderson, James B.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 100 (1994), S. 8089-8095

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: We report "exact'' quantum Monte Carlo calculations of the potential energy surface for the reaction H+H2→H2+H. The method used is free of systematic error. The statistical or sampling error was reduced to ±0.10 kcal/mol for several hundred points distributed across the surface, to ±0.02 kcal/mol for the minimum energy approach of H to H2, to ±0.02 kcal/mol near the saddle point, and to ±0.01 kcal/mol at the saddle point. The upper and lower surfaces in the region of the Jahn–Teller cusp were determined with a statistical error of ±0.2 kcal/mol.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.466802

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