TY - JOUR
T1 - Ethyl radical potential energy surface
AU - Sloane, Christine S.
AU - Hase, William L.
N1 - Funding Information:
SLOANE AND WILLIAM L . HASE 22 1 tended to include H atom migration between CH, groups, we intend to study C2H5* formation and decomposition on this surface. We will be interested in the efficiency of intramolecular energy redistribution and exit channel coupling. The effect of variations in exit channel width, and barrier height and position will be considered. This work was supported by the National Science Foundation and the Research Corporation. The authors wish to thank Gerald Mrowka and Richard Brudzynski for their assistance. T. Carrington and J. C. Polanyi, MTP International Review Science Phys. Chem. Ser. I., ed. by J. C. Polanyi (Butterworth, London, 1972), vol. IX. W. E. Jones, S. D. Macknight and L. Teng, Chem. Rev., 1973,73,407.
PY - 1977
Y1 - 1977
N2 - A potential energy hypersurface for the adiabatic process C2H5*⇄H + C2H4 is derived. The potential energy at configurations corresponding to C2H5* is calculated using the STO-3G self-consistent field method. The C2H4 region is formulated from available semi-empirical information. The continuous potential energy surface is conceived as an interpolation between these arrangements. The lowest energy reaction path and general surface features are fitted to a general analytical form for use in dynamical calculations.
AB - A potential energy hypersurface for the adiabatic process C2H5*⇄H + C2H4 is derived. The potential energy at configurations corresponding to C2H5* is calculated using the STO-3G self-consistent field method. The C2H4 region is formulated from available semi-empirical information. The continuous potential energy surface is conceived as an interpolation between these arrangements. The lowest energy reaction path and general surface features are fitted to a general analytical form for use in dynamical calculations.
UR - http://www.scopus.com/inward/record.url?scp=0013584857&partnerID=8YFLogxK
U2 - 10.1039/DC9776200210
DO - 10.1039/DC9776200210
M3 - Article
AN - SCOPUS:0013584857
SN - 0301-7249
VL - 62
SP - 210
EP - 221
JO - Faraday Discussions of the Chemical Society
JF - Faraday Discussions of the Chemical Society
ER -