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A quantum study on the reaction between C((3)P) and acetylene

Abstract:

The reaction between carbon atoms (C(3P)) and acetylene has been studied by a reduced dimensionality approach, restricted to the initial addition channels, in the energy range between 5 and 70 kJ mol-1. Coupled cluster calculations with single and double substitution and a non iterative estimate of the triple excitation (CCSD(T)) have been used to generate the lowest triplet potential energy surface. The flux into two different reaction channels, leading to linear and cyclic isomers of C3H, h...

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Publication status:
Published

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Publisher copy:
10.1021/jp003837p

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
JOURNAL OF PHYSICAL CHEMISTRY A
Volume:
105
Issue:
12
Pages:
2694-2707
Publication date:
2001-03-29
DOI:
EISSN:
1520-5215
ISSN:
1089-5639
URN:
uuid:17a4ccdd-f2df-4660-b245-b6678bb6481b
Source identifiers:
52767
Local pid:
pubs:52767
Language:
English

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