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Title: Quantum mechanical differential and integral cross sections for the C({sup 1}D) + H{sub 2}(ν = 0, j = 0) → CH(ν′, j′) + H reaction

Accurate quantum dynamics calculations for the C({sup 1}D) + H{sub 2} reaction are performed using a real wave packet approach with full Coriolis coupling. The newly constructed ZMB-a ab initio potential energy surface [Zhang et al., J. Chem. Phys. 140, 234301 (2014)] is used. The integral cross sections (ICSs), differential cross sections (DCSs), and product state distributions are obtained over a wide range of collision energies. In contrast to previous accurate quantum dynamics calculations on the reproducing kernel Hilbert space potential energy surface, the present total ICS is much larger at low collision energies, yielding larger rate coefficients in better agreement with experiment and with slight inverse temperature dependence. Meanwhile, interesting nonstatistical behaviors in the DCSs are revealed. In particular, the DCSs display strong oscillations with the collision energy; forward biased product angular distribution appears when only small J partial wave contributions are included; alternate forward and backward biases emerge with very small increments of collision energy; and the rotational state-resolved DCSs show strong oscillations with the scattering angle. Nevertheless, the total DCSs can be roughly regarded as backward–forward symmetric over the whole energy range and are in reasonably good agreement with the available experimental measurements.
Authors:
 [1] ;  [2] ; ;  [1]
  1. Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22415712
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 16; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANGULAR DISTRIBUTION; COUPLING; DIFFERENTIAL CROSS SECTIONS; ENERGY YIELD; HILBERT SPACE; HYDROGEN; INTEGRAL CROSS SECTIONS; KERNELS; OSCILLATIONS; PARTIAL WAVES; POTENTIAL ENERGY; QUANTUM MECHANICS; ROTATIONAL STATES; SCATTERING; SURFACES; SYMMETRY; TEMPERATURE DEPENDENCE