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Quantum reactive scattering of H + hydrocarbon reactions.

Abstract:

A practical quantum-dynamical method is described for predicting accurate rate constants for general chemical reactions. The ab initio potential energy surfaces for these reactions can be built from a minimal number of grid points (average of 50 points) and expressed in terms of analytical functionals. All the degrees of freedom except the breaking and forming bonds are optimised using the MP2 method with a cc-pVTZ basis set. Single point energies are calculated on the optimised geometries at...

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Publication status:
Published

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Publisher copy:
10.1039/b514563p

Authors


Kerkeni, B More by this author
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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
Physical chemistry chemical physics : PCCP
Volume:
8
Issue:
8
Pages:
917-925
Publication date:
2006-02-05
DOI:
EISSN:
1463-9084
ISSN:
1463-9076
URN:
uuid:2ae1f40d-4059-4ca5-b00e-397fdced6e68
Source identifiers:
33394
Local pid:
pubs:33394

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