Dual-level direct dynamics calculations of deuterium kinetic isotope effects for the Cl(2P)+C2H6 abstraction reaction |
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Authors: | O. Roberto-Neto F. B. C. Machado |
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Affiliation: | 1.Instituto de Estudos Avan?ados, Centro Técnico Aeroespacial, S?o José dos Campos, 12228–840, S?o Paulo, Brazil Departamento de Química, Instituto Tecnológico de Aeronáutica, Centro Técnico Aeroespacial, S?o José dos Campos, 12228–900, S?o Paulo, Brazil,BR |
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Abstract: | Kinetic isotope effects, KIEs, for hydrogen abstraction from C2H6 and C2D6 by chlorine atom have been studied by the dual-level direct dynamics approach. A low-level potential energy surface is obtained with the MNDO-SRP method. High-level structural properties of the reactants, transition state, and products were obtained at the MP2 level with the cc-pVDZ, aug-cc-pVDZ, and the cc-pVTZ basis sets. Using the variational transition state theory with microcanonical optimized multidimensional tunneling, the values of deuterium KIE, at 300 K, range from 2.28 to 3.27, in good agreement with the experimental values (2.69–5.88). Received: 6 June 2001 / Accepted: 12 July 2001 / Published online: 19 November 2001 |
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Keywords: | : Variational transition state theory – Dual-level dynamics – Abstraction reaction – Cl+C2H6– Kinetic isotope effect |
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