Exact quantum dynamics of N(2D) + H2 --> NH + H reaction: cross-sections, rate constants, and dependence on reactant rotation

Shi Ying Lin; Hua Guo

doi:10.1063/1.2163871

Exact quantum dynamics of N(2D) + H2 --> NH + H reaction: cross-sections, rate constants, and dependence on reactant rotation

J Chem Phys. 2006 Jan 21;124(3):031101. doi: 10.1063/1.2163871.

Authors

Shi Ying Lin¹, Hua Guo

Affiliation

¹ Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131, USA.

PMID: 16438560
DOI: 10.1063/1.2163871

Abstract

Using an exact Chebyshev wave packet method, initial state-specified (upsilon(i)=0, j(i)=0,2) integral cross-sections and rate constants are obtained for the title reaction on the latest ab initio potential energy surface. Reaction probabilities up to J=29 are dependent on the reactant rotation and show mild oscillations superimposed on a broad background. Due to a barrier in the entrance channel, the cross sections increase with energy with clear thresholds and the rate constants vary with temperature in the Arrhenius form. The calculated canonical rate constant is in good agreement with the experimental measurements. Our results also indicate that the quasiclassical trajectory method underestimates the rate due to the neglect of tunneling, while the quantum statistical approach overestimates because of the short lifetime of the reaction intermediate.