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) |
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Pages (from-to) | 327-330 |
Number of pages | 4 |
Journal | Chemical Physics Letters |
Volume | 23 |
Issue number | 3 |
DOIs | |
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.