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Improving reduced dimensionality quantum reaction dynamics with a generalized transition state. Application to CH4+O(P-3)

Abstract:
A simple procedure for improving the calculation of rate constants from reduced dimensionality reaction probabilities is described. In this procedure, the necessary energy-shifting correction is performed using the adiabatic energies at a generalized transition state (RD-GTS). The simple procedure is a practical approach for performing approximate quantum scattering calculations on reactions of polyatomic molecules with reasonable computational expense.
Publication status:
Published

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Publisher copy:
10.1063/1.1383794

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
115
Issue:
5
Pages:
2188-2197
Publication date:
2001-08-01
DOI:
ISSN:
0021-9606
URN:
uuid:a1336037-8726-4e7a-ba50-e4c4962f23d9
Source identifiers:
52765
Local pid:
pubs:52765
Language:
English

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