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Quantum dynamics of the abstraction reaction of H with cyclopropane.

Abstract:

The dynamics of the abstraction reaction of H atoms with the cyclopropane molecule is studied using quantum mechanical scattering theory. The quantum scattering calculations are performed in hyperspherical coordinates with a two-dimensional (2D) potential energy surface. The ab initio energy calculations are carried out with CCSD(T)-F12a/cc-pVTZ-F12 level of theory with the geometry and frequency calculations at the MP2/cc-pVTZ level. The contribution to the potential energy surface from the ...

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Publication status:
Published

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Publisher copy:
10.1021/jp5087174

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Publisher:
American Chemical Society
Journal:
journal of physical chemistry. A More from this journal
Volume:
118
Issue:
43
Pages:
10134-10143
Publication date:
2014-10-01
DOI:
EISSN:
1520-5215
ISSN:
1089-5639
Language:
English
Pubs id:
pubs:485832
UUID:
uuid:6ec5aa9b-2612-4a06-acf4-3deb9a8e5502
Local pid:
pubs:485832
Source identifiers:
485832
Deposit date:
2014-10-24

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