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Journal article

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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APA Style

Shan, X., & Clary, D. (2014). Quantum dynamics of the abstraction reaction of H with cyclopropane. Journal of Physical Chemistry. A, 118(43), 10134–10143.

MLA Style

Shan, X., and D. Clary. “Quantum Dynamics of the Abstraction Reaction of H with Cyclopropane.” Journal of Physical Chemistry. A, vol. 118, no. 43, American Chemical Society, 2014, pp. 10134–43.

Chicago Style

Shan, X, and D Clary. 2014. “Quantum Dynamics of the Abstraction Reaction of H with Cyclopropane.” Journal of Physical Chemistry. A 118 (43): 10134–43.
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Publisher copy:: 10.1021/jp5087174

Authors

+ Shan, X More by this author

Role:

Author

+ Clary, D More by this author

Institution:

University of Oxford

Division:

MPLS

Department:

Chemistry

Sub department:

Physical & Theoretical Chem

Role:

Author

Bibliographic Details

Publisher:: American Chemical Society
Journal:: journal of physical chemistry. A
Volume:: 118
Issue:: 43
Pages:: 10134-10143
Publication date:: 2014-10-01
DOI:: 10.1021/jp5087174
EISSN:: 1520-5215
ISSN:: 1089-5639

Item Description

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

Terms of use

Copyright date:: 2014

Licence:: Terms and Conditions of Use for Oxford University Research Archive

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