Exact quantum mechanical reaction probabilities for the collinear H + H2 reaction on a porter-karplus potential energy surface

James W. Duff; Donald G. Truhlar

doi:10.1016/0009-2614(73)85089-4

Exact quantum mechanical reaction probabilities for the collinear H + H₂ reaction on a porter-karplus potential energy surface

James W. Duff
, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

40 Scopus citations

Abstract

Exact quantum mechanical calculation of the reaction probability for the collinear H + H₂ reaction on a Porter-Karplus potential energy surface are carried out by the finite-difference boundary value method at 6 energes in the threshold region and compared to close coupling, distorted wave, classical S matrix, transition state theory, and vibrational adiabatic calculations.

Original language	English (US)
Pages (from-to)	327-330
Number of pages	4
Journal	Chemical Physics Letters
Volume	23
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(73)85089-4
State	Published - Dec 1 1973

Bibliographical note

Funding Information:
* Supported in part by the National Science Foundation under NSF grant no. GP-28684. ** National Defense Educational Act Predoctoral Fellow. t The classical barrier height on this surface is 0.3961 eV.

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10.1016/0009-2614(73)85089-4

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abstract = "Exact quantum mechanical calculation of the reaction probability for the collinear H + H2 reaction on a Porter-Karplus potential energy surface are carried out by the finite-difference boundary value method at 6 energes in the threshold region and compared to close coupling, distorted wave, classical S matrix, transition state theory, and vibrational adiabatic calculations.",

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