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Quantum wave packet and quasiclassical trajectory studies of the reaction H(2S) + CH(X2Π; v = 0, j = 1) → C(1D) + H2(X1 math formula): Coriolis coupling effects and stereodynamics

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Abstract

The quantum mechanics (QM) and quasiclassical trajectory (QCT) calculations have been carried out for the title reaction with the ground minimal allowed rotational state of CH (j = 1) on the 1 1A′ potential energy surface. For the reaction probability at total angular momentum J = 0, a similar trend of the QM and QCT calculations is observed, and the QM results are larger than the latter almost in the whole considered energy range (0.1–1.5 eV). The QCT integral cross sections are larger than the QM results with centrifugal sudden approximation, while smaller than those from QM method including Coriolis coupling for collision energies bigger than 0.25 eV. The quantum wave-packet computations show that the Coriolis coupling effects get more and more pronounced with increasing of J. In addition to the scalar properties, the stereodynamical properties, such as the average rotational alignment factor <P2(j′•k)>, the angular distributions Pr), Pr), Prr), and the polarization-dependent generalized differential cross sections have been explored in detail by QCT approach. © 2013 Wiley Periodicals, Inc.

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