Quasi-Classical Trajectory Study of the Scalar Properties of the Reaction N(⁴S)+H₂(v=0,1,2,3; j=0)→NH+H

Abstract:

Quasi-classical trajectory dynamical calculations of the title reactions have been performed on an accurate NH₂ potential energy surface [Poveda LA, Varandas AJC, Phys Chem Chem Phys 7:2867,2005] over the collision energy range of 25-80 kcal mol^-1. The reaction cross sections, variation of internuclear distances of N-H_a, N-H_b and H_a-H_b, and the reaction rate constants are reported for various initial vibrational and rotational states of H₂ (v=0-3; j=0) molecules. The reaction cross section in the ground vibrational state of H₂ and the rate constant over the thermal distribution of initial vibrational states of H₂ are compared with other theoretical results and existing experimental results in the literature, showing good agreement.

• Periodical: Advanced Materials Research (Volume 924)
• Pages: 227-232
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.924.227
• Online since: April 2014
• Authors: Yong Jiang Yu*, Xiao Yue Yu
• Keywords: Dynamic, Quasi-Classical Trajectory, Scalar Properties

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