Dynamics of a prototype alkali-hydrogen-halide exchange reaction on an ab initio potential-energy surface
We report the results of a quasiclassical trajectory (QCT) study of a prototype alkali-hydrogen-halide exchange reaction Li + FH → LiF + H on an ab initio potential-energy surface for collinear as well as non-collinear geometries. A vibrational threshold equal to that of the barrier (21 kcal mol−1)...
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| Format: | Article |
| Language: | English |
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Elsevier Ltd.
1984
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| Online Access: | http://irep.iium.edu.my/35867/ http://irep.iium.edu.my/35867/ http://irep.iium.edu.my/35867/ http://irep.iium.edu.my/35867/1/ChemPhys1983.pdf |