Affordable Access

Publisher Website

Theoretical study on the mechanism of the HO2plus NH2reaction

Authors
Journal
Computational and Theoretical Chemistry
2210-271X
Publisher
Elsevier
Publication Date
Volume
985
Identifiers
DOI: 10.1016/j.comptc.2012.01.042
Keywords
  • Dft Calculations
  • Reaction Mechanism
  • Ho2Radical
  • Nh2Radical

Abstract

Graphical abstract Two figures are the Energy diagrams for the HO2+NH2 reaction paths on the singlet and triplet surface. As shown in figures, on the singlet potential surface, the most favorable association way starts with a barrierless addition of the HO2 to NH2 leading to HOO–NH2 (1im2 and 1im3). The product of OH and NH2O should be the major product, which obtained by a direct dissociation of the adduct 1im3 without an exit barrier. But on the triplet potential surface, DFT calculations reveal the reaction mechanism to be mainly a barrierless addition of HO2 to NH2 leading to an intermediate OOH–NH2 (3im1), and then the adduct 3im1 goes through an H transfer forming the product of NH3 and O2. The calculations show that the reaction should be taken place both on the singlet and triplet potential surface. Highlight ► The singlet and triplet potential surfaces of the HO2+NH2 reaction were studied. ► OH and NH2O are the major products on the singlet potential surface. ► But on the triplet potential surface, the products of NH3 and O2 will be dominant. ► The reaction should be taken place both on the singlet and triplet PESs.

There are no comments yet on this publication. Be the first to share your thoughts.

Statistics

Seen <100 times
0 Comments

More articles like this

Theoretical study on the reaction mechanism of NH2...

on The Journal of Physical Chemis... Nov 24, 2011

Theoretical study of mechanism and dynamics on rea...

on The Journal of Physical Chemis... May 21, 2015
More articles like this..