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• W1972418339 startingPage "2946" @default.
• W1972418339 abstract "Accurate thermal rate constants for the D+H2 reactions are determined for the Liu–Siegbahn–Truhlar–Horowitz potential energy surface over the temperature range 300–1500 K. We evaluate the rate constants via the quantum flux–flux autocorrelation function formulation of Miller [J. Chem. Phys. 61, 1823 (1974)] using the adiabatically adjusted principal axis hyperspherical coordinates of Pack [Chem. Phys. Lett. 108, 333 (1984)] and a symmetry adapted discrete variable representation used earlier for the H+H2 reaction [T. J. Park and J. C. Light, J. Chem. Phys. 91, 974 (1989)]. The initial L2 basis of ∼15 000 functions is sequentially diagonalized and truncated, with a final reduction to ∼420 accurate eigenvectors of the symmetry adapted (C2v) Hamiltonians for J=0. Direct products of these functions with symmetry adapted rotation functions are then used as the basis for the J&gt;0 Hamiltonians. Nuclear spin symmetries are also included. For J&gt;0, the individual J, KJ blocks of the Hamiltonian are diagonalized, the Coriolis coupling is neglected, and the KJ±2 coupling is included by perturbation theory. The thermal rate constants are evaluated for each total angular momentum from the flux–flux autocorrelation function. Angular momenta up to J=25 are required to converge the rate constants at 1500 K to ∼5%. Thermal rate constants as functions of T (and J) are presented for the D+H2 reaction and compared with experiment and other calculations. Agreement with experiment for D+H2 is excellent up to about 1000 K and remains within a factor of 2 of the experimental rate constant up to 1500 K. Thus agreement of the rates over more than four orders of magnitude is quite reasonable." @default.
• W1972418339 created "2016-06-24" @default.
• W1972418339 creator A5008851534 @default.
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• W1972418339 date "1991-02-15" @default.
• W1972418339 modified "2023-10-11" @default.
• W1972418339 title "Quantum thermal rate constants for the exchange reactions of hydrogen isotopes: D+H2" @default.
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• W1972418339 doi "https://doi.org/10.1063/1.459817" @default.
• W1972418339 hasPublicationYear "1991" @default.
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