In:
The Journal of Chemical Physics, AIP Publishing, Vol. 123, No. 6 ( 2005-08-08)
Abstract:
We present a three-dimensional quantum scattering model to treat reactions of the type H+C2H6→H2+C2H5. The model allows the torsional and the stretching degrees of freedom to be treated explicitly. Zero-point energies of the remaining modes are taken into account in electronic structure calculations. An analytical potential-energy surface was developed from a minimal number of ab initio geometry evaluations using the CCSD(T,full)/cc-pVTZ//MP2(full)/cc-pVTZ level of theory. The reaction is endothermic by 1.5kcalmol−1 and exhibits a vibrationally adiabatic barrier of 12.0kcalmol−1. The results show that the torsional mode influences reactivity when coupled with the vibrational C–H stretching mode. We also found that ethyl radical products are formed internally excited in the torsional mode.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
2005
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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