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Ab initio rate constants from hyperspherical quantum scattering: application to H+C2H6 and H+CH3OH.

Abstract:

The dynamics and kinetics of the abstraction reactions of H atoms with ethane and methanol have been studied using a quantum mechanical procedure. Bonds being broken and formed are treated with explicit hyperspherical quantum dynamics. The ab initio potential energy surfaces for these reactions have been developed from a minimal number of grid points (average of 48 points) and are given by analytical functionals. All the degrees of freedom except the breaking and forming bonds are optimized u...

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Publication status:
Published

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Publisher copy:
10.1063/1.1789472

Authors


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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
The Journal of chemical physics
Volume:
121
Issue:
14
Pages:
6809-6821
Publication date:
2004-10-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:1d81615f-3ae9-474d-a382-5f9a8fbb7bfd
Source identifiers:
32871
Local pid:
pubs:32871
Language:
English

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