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Author Wu, Hui ♦ Yao, Cui-Xia ♦ He, Xiao-Hu ♦ Zhang, Pei-Yu
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword ATOMIC AND MOLECULAR PHYSICS ♦ INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ COLLISIONS ♦ COMPUTER CALCULATIONS ♦ DIFFERENTIAL CROSS SECTIONS ♦ EXPERIMENTAL DATA ♦ HYDROGEN IONS 2 PLUS ♦ INTEGRAL CROSS SECTIONS ♦ NEON ♦ POTENTIAL ENERGY ♦ TIME DEPENDENCE ♦ TRANSFER REACTIONS ♦ WAVE PACKETS
Abstract State-to-state quantum dynamic calculations for the proton transfer reaction Ne + H{sub 2}{sup +} (v = 0–2, j = 0) are performed on the most accurate LZHH potential energy surface, with the product Jacobi coordinate based time-dependent wave packet method including the Coriolis coupling. The J = 0 reaction probabilities for the title reaction agree well with previous results in a wide range of collision energy of 0.2-1.2 eV. Total integral cross sections are in reasonable agreement with the available experiment data. Vibrational excitation of the reactant is much more efficient in enhancing the reaction cross sections than translational and rotational excitation. Total differential cross sections are found to be forward-backward peaked with strong oscillations, which is the indication of the complex-forming mechanism. As the collision energy increases, state-resolved differential cross section changes from forward-backward symmetric peaked to forward scattering biased. This forward bias can be attributed to the larger J partial waves, which makes the reaction like an abstraction process. Differential cross sections summed over two different sets of J partial waves for the v = 0 reaction at the collision energy of 1.2 eV are plotted to illustrate the importance of large J partial waves in the forward bias of the differential cross sections.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-05-14
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 144
Issue Number 18


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