title: Quasiclassical trajectory study of the C(1D) + H2 reaction and isotopomeric variants: kinetic isotope effect and CD/CH branching ratio.
abstract: The recently proposed ab initio single-sheeted double many-body expansion potential energy for the methylene molecule has been used to perform quasiclassical trajectory (QCT) calculations for the title reaction. Thermal and initial state-specific (v = 0, j = 0) rate constants for the C((1)D) + H(2)/HD/D(2) reactions have been obtained over a wide range of temperatures. Cross sections for the reaction C((1)D) + H(2) and its deuterated isotopes have also been calculated, as well as the CD/CH branching ratios for the C((1)D) + HD reaction. It is found that the CD + H product channel in the C((1)D) + HD reaction is preferred relative to the CH + D channel. The estimated rate constants are predicted to be in the order k(H2) > k(HD) > k(D2) and the calculated cross sections and rate constants compared with available theoretical and experimental data.
authors.affiliation: Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
authors.forename: S
authors.initials: S
authors.lastname: Joseph
authors.forename: P J S B
authors.initials: PJ
authors.lastname: Caridade
authors.forename: A J C
authors.initials: AJ
authors.lastname: Varandas