Quantum and quasiclassical study of the collinear reaction O(3P) + H2 → OH + H using a LEPS and fitted AB initio potential energy surface |
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Authors: | DC Clary JNL Connor CJ Edge |
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Institution: | Department of Chemistry, University of Manchester, Manchester M13 9PI UK |
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Abstract: | Accurate quantum calculations of reaction probabilities PTν′←ν have been carried out for the collinear reaction O(3P) + H2 (ν = 0,1) → OH(ν′) + H using a LEPS and fitted ab initio potential energy surface. The energy dependence of the PTν′ ← ν is similar for both surfaces. Collinear quasiclassical trajectory calculations have also been carried out, for comparison, on the LEPS surface for ν = 0, 1 and 2. |
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