A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction-Reference-Cited by-同舟云学术

A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction

Published:2014 Issue:14 Volume:16 Page:6753-6763
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Li Jun¹²³,Guo Hua¹²³

Affiliation:

1. Department of Chemistry and Chemical Biology

2. University of New Mexico

3. Albuquerque, USA

Abstract

A nine-dimensional global potential energy surface (PES) for the NH₄ system is developed from ∼10⁵ high-level ab initio points and the hydrogen abstraction kinetics on the PES agree with experiment.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP00241E

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