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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 1
BKCSDE 35(1)
January 20, 2014

Title	Coriolis Coupling Influence on the H+LiH Reaction
Author	Hongsheng Zhai, Wenliang Li, Yufang Liu*
Keywords	Reaction probability, Integral cross section, Rate constant, Quantum wave-packet
Abstract	We have reported the reaction probability, integral reaction cross section, and rate constant for the title system calculated with the aid of a time-dependent wave packet approach. The ab initio potential energy surface (PES) of Prudente et al. (Chem. Phys. Lett. 2009, 474, 18) is employed for the purpose. The calculations are carried out over the collision energy range of 0.05-1.4 eV for the two reaction channels of H + LiH  Li + H2 and Hb + LiHa  LiHb + Ha. The Coriolis coupling (CC) effect are taken into account. The importance of including the Coriolis coupling quantum scattering calculations are revealed by the comparison between the Coriolis coupling and the centrifugal sudden (CS) approximation calculations.
Page	151 - 157
Full Text	PDF

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