TY - JOUR

T1 - Quasiclassical trajectory calculation of the state-specified differential cross sections and opacity functions for F+H2→HF(v′)+H

AU - Blais, Normand C.

AU - Truhlar, Donald G

PY - 1982/1/1

Y1 - 1982/1/1

N2 - We report well-converged quasiclassical trajectory calculations of the state-specified differential cross sections dσ/dΩ(ν′) and opacity functions P(b, ν′) for F+H2→FH(ν′)+H, where the final vibrational quantum numbers ν′ are assigned by the histogram method and P(b, ν′) is the probability of reaction into a specified ν′ level at initial impact parameter b. The differential cross sections are calculated by the Legendre moment method using stratified sampling. At a relative translational energy of 0.233 eV, all dσ/dΩ(ν′) are backwards peaked, and P(b,ν′=2) and P(b,ν′=3) both peak at b=0. This provides confirmatory evidence that the sideways scattering and high-b maximum in P(b, ν′) that have been observed in previous calculations by Redmon and Wyatt and by Jellinek, Baer, and Kouri are indeed quantal effects.

AB - We report well-converged quasiclassical trajectory calculations of the state-specified differential cross sections dσ/dΩ(ν′) and opacity functions P(b, ν′) for F+H2→FH(ν′)+H, where the final vibrational quantum numbers ν′ are assigned by the histogram method and P(b, ν′) is the probability of reaction into a specified ν′ level at initial impact parameter b. The differential cross sections are calculated by the Legendre moment method using stratified sampling. At a relative translational energy of 0.233 eV, all dσ/dΩ(ν′) are backwards peaked, and P(b,ν′=2) and P(b,ν′=3) both peak at b=0. This provides confirmatory evidence that the sideways scattering and high-b maximum in P(b, ν′) that have been observed in previous calculations by Redmon and Wyatt and by Jellinek, Baer, and Kouri are indeed quantal effects.

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U2 - 10.1063/1.443573

DO - 10.1063/1.443573

M3 - Article

AN - SCOPUS:0013585647

VL - 76

SP - 4490

EP - 4492

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 9

ER -