A Theoretical Study of the HO2 + HN2 Reaction

DOI

10.2991/iccsee.2013.333How to use a DOI?

Keywords

DFT calculations, reaction mechanism, HO2 radical, HN2 radical

Abstract

The mechanism of the HO2 + HN2 reaction has been investigated at the B3LYP/6-311++G (3df, 3pd) level. The single-point energy calculations are performed at the high-level CCSD (T) / 6-311++G (3df, 3pd) for more accurate energy values. For the HO2 + HN2 reaction, DFT calculations show the dissociation of im4 leading to N2O + H2O is predominant on the singlet energy surface, and the N2 + H2O2 are expected to be secondary products.

Copyright

© 2013, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Tiancheng Xiang
AU  - Hongyan Si
AU  - Yanru Zhao
PY  - 2013/03
DA  - 2013/03
TI  - A Theoretical Study of the HO2 + HN2 Reaction
BT  - Proceedings of the 2nd International Conference on Computer Science and Electronics Engineering (ICCSEE 2013)
PB  - Atlantis Press
SP  - 1330
EP  - 1332
SN  - 1951-6851
UR  - https://doi.org/10.2991/iccsee.2013.333
DO  - 10.2991/iccsee.2013.333
ID  - Xiang2013/03
ER  -