期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 5, 期 10, 页码 2034-2038出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b300763d
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In this paper, the three-dimensional time-dependent quantum wave packet calculation has been employed to study the non-adiabatic reaction dynamics of F+HD on three, electronically non-adiabatic potential energy surfaces fitted by Alexander, Stark and Werner (J. Chem. Phys., 2000, 113, 11 084; named ASW). The integral cross-sections and branching ratio of the reaction as a function of collision energy are calculated. The integral cross-sections are compared with the experimental measurements and other theoretical results. For the reaction of F in its excited state with HD, the calculated function of integral cross sections as collision energy shows that a steplike feature near 0.9 kcal mol(-1) probably arises from the collinear FHD geometry.
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