Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting

2009 ◽  
Vol 131 (1) ◽  
pp. 014107 ◽  
Author(s):  
Hung M. Le ◽  
Sau Huynh ◽  
Lionel M. Raff
Keyword(s):  
Neural Network ◽  
Hydrogen Peroxide ◽  
Ab Initio ◽  
Sampling Method ◽  
Potential Surface ◽  
Molecular Dissociation

A Systematic DFT Study of Two Elementary Steps Involving Hydrogen Peroxide and the Hydroxyl Radical in the Fenton Reaction

2018 ◽  
Author(s):  
Danilo Carmona ◽  
David Contreras ◽  
Oscar A. Douglas-Gallardo ◽  
Stefan Vogt-Geisse ◽  
Pablo Jaque ◽  
...  
Keyword(s):  
Hydrogen Peroxide ◽  
Hydroxyl Radical ◽  
Ab Initio ◽  
Fenton Reaction ◽  
Basis Set ◽  
Basis Sets ◽  
Dft Methods ◽  
Elementary Steps ◽  
Oxygen Oxygen ◽  
Complete Basis Set

The Fenton reaction plays a central role in many chemical and biological processes and has various applications as e.g. water remediation. The reaction consists of the iron-catalyzed homolytic cleavage of the oxygen-oxygen bond in the hydrogen peroxide molecule and the reduction of the hydroxyl radical. Here, we study these two elementary steps with high-level ab-initio calculations at the complete basis set limit and address the performance of different DFT methods following a specific classification based on the Jacob´s ladder in combination with various Pople's basis sets. Ab-initio calculations at the complete basis set limit are in agreement to experimental reference data and identified a significant contribution of the electron correlation energy to the bond dissociation energy (BDE) of the oxygen-oxygen bond in hydrogen peroxide and the electron affinity (EA) of the hydroxyl radical. The studied DFT methods were able to reproduce the ab-initio reference values, although no functional was particularly better for both reactions. The inclusion of HF exchange in the DFT functionals lead in most cases to larger deviations, which might be related to the poor description of the two reactions by the HF method. Considering the computational cost, DFT methods provide better BDE and EA values than HF and post--HF methods with an almost MP2 or CCSD level of accuracy. However, no systematic general prediction of the error based on the employed functional could be established and no systematic improvement with increasing the size in the Pople's basis set was found, although for BDE values certain systematic basis set dependence was observed. Moreover, the quality of the hydrogen peroxide, hydroxyl radical and hydroxyl anion structures obtained from these functionals was compared to experimental reference data. In general, bond lengths were well reproduced and the error in the angles were between one and two degrees with some systematic trend with the basis sets. From our results we conclude that DFT methods present a computationally less expensive alternative to describe the two elementary steps of the Fenton reaction. However, choice of approximated functionals and basis sets must be carefully done and the provided benchmark allows a systematic validation of the electronic structure method to be employed

Ab initio study of the isomerization HNC → HCN. I. Ab initio calculation of the HNC ⇌ HCN potential surface and the corresponding energy levels

1983 ◽  
Vol 82 (3) ◽  
pp. 317-336 ◽  
Author(s):  
Miljenko Perić ◽  
Mirjana Mladenović ◽  
Sigrid D. Peyerimhoff ◽  
Robert J. Buenker
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Surface ◽  
Energy Levels ◽  
Ab Initio Study

Electron Affinity of Hydrogen Peroxide and the [H2,O2]•-Potential Energy Surface. A Comparative DFT and ab Initio Study

1996 ◽  
Vol 100 (1) ◽  
pp. 100-110 ◽  
Author(s):  
Jan Hrušák ◽  
Heike Friedrichs ◽  
Helmut Schwarz ◽  
Holy Razafinjanahary ◽  
Henry Chermette
Keyword(s):  
Hydrogen Peroxide ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electron Affinity ◽  
Energy Surface ◽  
Ab Initio Study

An analytical fit to an accurate ab initio (1A1) potential surface of H2O

1981 ◽  
Vol 54 (3) ◽  
pp. 365-374 ◽  
Author(s):  
Michael J. Redmon ◽  
George C. Schatz
Keyword(s):  
Ab Initio ◽  
Potential Surface

Temperature Dependence of the HO2+ ClO Reaction. 1. Reaction Kinetics by Pulsed Photolysis-Ultraviolet Absorption and ab Initio Studies of the Potential Surface

2000 ◽  
Vol 104 (2) ◽  
pp. 308-319 ◽  
Author(s):  
Scott L. Nickolaisen ◽  
Coleen M. Roehl ◽  
Lisa K. Blakeley ◽  
Randall R. Friedl ◽  
Joseph S. Francisco ◽  
...  
Keyword(s):  
Ab Initio ◽  
Temperature Dependence ◽  
Reaction Kinetics ◽  
Potential Surface ◽  
Ultraviolet Absorption ◽  
Pulsed Photolysis
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