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Journal article

Quantum effects in the abstraction reaction by H atoms of primary and secondary hydrogens in n-C4H10: a test of a new potential energy surface construction method.

Abstract:

Recently, von Horsten et al. suggested an efficient method to construct two dimensional potential energy surfaces (PESs) for use in quantum scattering simulations, in which they utilised the minimum energy path (MEP) and assumed harmonic behaviour of the PES near the MEP. In the same paper, the authors applied this method to various H-abstraction reactions from C1-C3 alkane molecules. In this work we demonstrate an alternative PES construction method, and apply it to the more challenging H-ab...

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Publication status:
Published

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Publisher copy:
10.1039/c2cp42911j

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
Physical chemistry chemical physics : PCCP More from this journal
Volume:
15
Issue:
4
Pages:
1222-1231
Publication date:
2013-01-01
DOI:
EISSN:
1463-9084
ISSN:
1463-9076
Language:
English
Pubs id:
pubs:367648
UUID:
uuid:6866f8a8-8ce8-4471-a1e5-772e6d37e332
Local pid:
pubs:367648
Source identifiers:
367648
Deposit date:
2013-11-16

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