Journal article icon

Journal article

Reduced dimensionality quantum dynamics of CH3 + CH4 --> CH4 + CH3: symmetric hydrogen exchange on an Ab initio potential.

Abstract:

The symmetric title reaction CH(3) + CH(4) --> CH(4) + CH(3) is studied using quantum scattering theory. Quantum dynamics calculations are performed in hyperspherical coordinates with a two-dimensional effective potential energy surface consisting of an analytical 18-parameter double Morse function fit to ab initio data at the CCSD(T)/cc-pVTZ//MP2/cc-pVTZ level of theory. Spectator modes are treated adiabatically by inclusion of projected zero-point energy corrections in the effective pote...

Expand abstract
Publication status:
Published

Actions


Access Document


Publisher copy:
10.1021/jp810803k

Authors


More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
The journal of physical chemistry. A
Volume:
113
Issue:
16
Pages:
4255-4264
Publication date:
2009-04-05
DOI:
EISSN:
1520-5215
ISSN:
1089-5639
URN:
uuid:7d590ee6-da54-435b-9cd6-d27dc9a7e470
Source identifiers:
34629
Local pid:
pubs:34629
Language:
English

Terms of use


Metrics


Views and Downloads






If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP