- 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...
Expand abstract - Publication status:
- Published
- Publisher copy:
- 10.1021/jp003837p
-
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- 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
- Copyright date:
- 2001
Journal article
A quantum study on the reaction between C((3)P) and acetylene
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