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- W2051423114 abstract "We present a quantum study of the reaction F((2)P) + HCl(X(1)Sigma(+)) --> HF(X(1)Sigma(+)) + Cl((2)P) on a recently computed 1(2)A' ground-state surface, considering HCl in the ground vibrational state, with up to 16 rotational quanta j(0). We employ the real wavepacket (WP) and flux methods for calculating coupled-channel (CC) and centrifugal-sudden (CS) initial-state probabilities up to J = 80 and 140, respectively. We also report CC and CS ground-state cross sections and CS excited-state cross sections and discuss the dynamics analyzing WP time evolutions. The HCl rotation highly enhances reaction probabilities and cross sections, as it was previously found for probabilities at J </= 4. CS errors depend on j(0), on its z projection K(0), and on the collision energy and are small at j(0) = 0 and 16 but large at j(0) = 8. Differences between CC and CS results are associated with the reaction stereodynamics and energetics. Steric effects favor indeed the overcoming of the potential barrier and a linearly dominated mechanism. Attractive Coriolis couplings favor instead the energy flow from the HCl rotation to the F-H---Cl reactive vibration. WP snapshots confirm and explain the HCl rotational effects, because the density into the nearly collinear F-H---Cl product channel increases remarkably with j(0). Finally, our CS rate constant is underestimated with respect to the experiment, pointing out the need of more accurate multisurface and CC calculations." @default.
- W2051423114 created "2016-06-24" @default.
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- W2051423114 date "2009-03-04" @default.
- W2051423114 modified "2023-09-27" @default.
- W2051423114 title "Rotational, Steric, and Coriolis Effects on the F + HCl → HF + Cl Reaction on the 12A′ Ground-State Surface" @default.
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- W2051423114 doi "https://doi.org/10.1021/jp8106414" @default.
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