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Reactive resonances in the F + CHD3 reaction--a quantum dynamics study.

Abstract:

We present quantum dynamical investigations into the F + CHD(3) reaction. In our reduced dimensionality study we treat the two most important degrees of freedom, which describe the bond making and bond breaking explicitly, while treating the remaining spectator modes adiabatically. Cumulative as well as final state resolved reaction probabilities and cross sections are calculated for the two isotopic channels F + CHD(3) → FH + CD(3) and F + CHD(3) → FD + CHD(2). Our theoretical results are co...

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Publication status:
Published

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Publisher copy:
10.1039/c0cp02661a

Authors


von Horsten, HF 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:
13
Issue:
10
Pages:
4340-4356
Publication date:
2011-03-05
DOI:
EISSN:
1463-9084
ISSN:
1463-9076
URN:
uuid:45e1322e-cdec-4751-877f-400b0497fe24
Source identifiers:
115719
Local pid:
pubs:115719
Language:
English

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