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Theoretical studies of the dissociative adsorption of H2 on Ni(001) using AB initio parameterized leps calculations

✍ Scribed by VasiliyI. Avdeev; ThomasH. Upton; W. Henry Weinberg; WilliamA. Goddard III

Publisher
Elsevier Science
Year
1980
Weight
96 KB
Volume
95
Category
Article
ISSN
0167-2584

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Unimolecular dissociations of CFaH into (1) CF2(1AI ) + HF, (2) CF 3 + H and (3) CF2H + F were studied by means of RRKM and PST calculations on an ab initio potential energy surface. Activation energies for the three channels (1), ( 2) and (3) are 73.95, 108.20 and 130.02 kcal/mol at G2 level, respe