Recent advances in the chemistry of hydrogen trioxide (HOOOH)

J Cerkovnik, B Plesnicar - Chemical Reviews, 2013 - ACS Publications
The chemistry of organic polyoxides (ROOOH, alkyl hydrotrioxides; ROOOR, dialkyl
trioxides) has been reviewed rather exhaustively. 1 However, only small parts of these …

Low-temperature reaction dynamics of paramagnetic species in the gas phase

LY Wu, C Miossec, BR Heazlewood - Chemical Communications, 2022 - pubs.rsc.org
Radicals are abundant in a range of important gas-phase environments. They are prevalent
in the atmosphere, in interstellar space, and in combustion processes. As such …

Together, Not Separately, OH and O3 Oxidize Hg(0) to Hg(II) in the Atmosphere

PJ Castro, V Kellö, I Cernušák… - The Journal of Physical …, 2022 - ACS Publications
Mercury, a highly toxic metal, is emitted to the atmosphere mostly as gaseous Hg (0).
Atmospheric Hg (0) enters ecosystems largely through uptake by vegetation, while Hg (II) …

The Thermodynamics of the Elusive HO3 Radical

SD Le Picard, M Tizniti, A Canosa, IR Sims, IWM Smith - Science, 2010 - science.org
The role of HO3 as a temporary reservoir of atmospheric OH radicals remains an open
question largely because of the considerable uncertainty in the value of the dissociation …

Theoretical Investigations of Rate Coefficients for H + O3 and HO2 + O Reactions on a Full-Dimensional Potential Energy Surface

J Zuo, Q Chen, X Hu, H Guo, D Xie - The Journal of Physical …, 2020 - ACS Publications
In this work, a machine learning method is used to construct a high-fidelity multichannel
global reactive potential energy surface (PES) for the HO3 system from 21452 high-level ab …

Towards highly accurate ab initio thermochemistry of larger systems: Benzene

ME Harding, J Vázquez, J Gauss, JF Stanton… - The Journal of chemical …, 2011 - pubs.aip.org
The high accuracy extrapolated ab initio thermochemistry (HEAT) protocol is applied to
compute the total atomization energy (TAE) and the heat of formation of benzene. Large …

Ab Initio Treatment of Bond-Breaking Reactions: Accurate Course of HO3 Dissociation and Revisit to Isomerization

AJC Varandas - Journal of Chemical Theory and Computation, 2012 - ACS Publications
An efficient scheme is devised for accurate studies of bond-breaking/forming reactions and
illustrated for HO3. It is suggested and numerically demonstrated that an accurate …

Infrared spectroscopy of HOOO and DOOO in 4He nanodroplets

PL Raston, T Liang, GE Douberly - The Journal of chemical physics, 2012 - pubs.aip.org
The HOOO hydridotrioxygen radical and its deuterated analog (DOOO) have been isolated
in helium nanodroplets following the in situ association reaction between OH and O 2. The …

On the Dissociation of Ground State trans-HOOO Radical: A Theoretical Study

JM Anglada, S Olivella, A Solé - Journal of Chemical Theory and …, 2010 - ACS Publications
The hydrotrioxyl radical (HOOO•) plays a crucial role in atmospheric processes involving the
hydroxyl radical (HO•) and molecular oxygen (O2). The equilibrium geometry of the …

On the molecular structure of HOOO

MC McCarthy, V Lattanzi, D Kokkin… - The Journal of …, 2012 - pubs.aip.org
The molecular structure of trans, planar hydridotrioxygen (HOOO) has been examined by
means of isotopic spectroscopy using Fourier transform microwave as well as microwave …