TY - JOUR
T1 - An analytic function describing the H+C2H4⇌ C2H5 potential energy surface
AU - Hase, William L.
AU - Mrowka, Gerald
AU - Brudzynski, Richard J.
AU - Sloane, Christine S.
PY - 1978
Y1 - 1978
N2 - Ab initio SCF calculations, using the unrestricted STO-3G and 4-31G approximations, were carried out to determine the minimum energy path for H-atom addition to ethylene, the angular width of the H-atom addition entrance channel, and the reaction path for H-atom migration between the carbon atoms. The accuracy of the calculations is discussed. Using spectroscopic, thermodynamic, and the ab initio information, an analytic function is derived for the H+C2H4⇌C2H5 potential energy surface. The analytic function is highly flexible and can be adjusted to fit more accurate quantum mechanical results as they become available.
AB - Ab initio SCF calculations, using the unrestricted STO-3G and 4-31G approximations, were carried out to determine the minimum energy path for H-atom addition to ethylene, the angular width of the H-atom addition entrance channel, and the reaction path for H-atom migration between the carbon atoms. The accuracy of the calculations is discussed. Using spectroscopic, thermodynamic, and the ab initio information, an analytic function is derived for the H+C2H4⇌C2H5 potential energy surface. The analytic function is highly flexible and can be adjusted to fit more accurate quantum mechanical results as they become available.
UR - http://www.scopus.com/inward/record.url?scp=11744363661&partnerID=8YFLogxK
U2 - 10.1063/1.437060
DO - 10.1063/1.437060
M3 - Article
AN - SCOPUS:11744363661
SN - 0021-9606
VL - 69
SP - 3548
EP - 3562
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
IS - 8
ER -