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

James W. Duff, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

38 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 languageEnglish (US)
Pages (from-to)327-330
Number of pages4
JournalChemical Physics Letters
Volume23
Issue number3
DOIs
StatePublished - 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.

Fingerprint

Dive into the research topics of 'Exact quantum mechanical reaction probabilities for the collinear H + H<sub>2</sub> reaction on a porter-karplus potential energy surface'. Together they form a unique fingerprint.

Cite this