Ab initio molecular orbital calculation of the hydrogen peroxide dimer: study of basis set superposition error

1993 ◽  
Vol 97 (29) ◽  
pp. 7499-7504 ◽  
Author(s):  
J. A. Dobado ◽  
Jose Molina Molina
Keyword(s):  
Hydrogen Peroxide ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Basis Set ◽  
Basis Set Superposition Error

Ab initio molecular orbital calculation of fe-porphine with a double zeta basis set

1981 ◽  
Vol 20 (4) ◽  
pp. 843-859 ◽  
Author(s):  
Hiroshi Kashiwagi ◽  
Shigeru Obara
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Basis Set ◽  
Double Zeta ◽  
Double Zeta Basis

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

scholarly journals Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition error

2012 ◽  
Vol 137 (13) ◽  
pp. 134109 ◽  
Author(s):  
Dipankar Roy ◽  
Mateusz Marianski ◽  
Neepa T. Maitra ◽  
J. J. Dannenberg
Keyword(s):  
Ab Initio ◽  
Basis Set ◽  
Ab Initio Methods ◽  
Basis Set Superposition Error

scholarly journals Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X (X=F−, Cl−, Br−, Li+, Na+) complexes

1999 ◽  
Vol 110 (24) ◽  
pp. 11806-11813 ◽  
Author(s):  
Martha C. Daza ◽  
J. A. Dobado ◽  
José Molina Molina ◽  
Pedro Salvador ◽  
Miquel Duran ◽  
...  
Keyword(s):  
Hydrogen Peroxide ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Energy Surfaces

Microsolvation of CH+ in helium: An ab initio study

2016 ◽  
Vol 15 (02) ◽  
pp. 1650018
Author(s):  
Mohammad Solimannejad ◽  
Behnia Sadat Mirhoseini ◽  
Mehdi D. Esrafili
Keyword(s):  
Ab Initio ◽  
Decomposition Analysis ◽  
Zero Point ◽  
Basis Set ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Point Energy ◽  
Basis Set Superposition Error ◽  
Polarization Effects ◽  
Stabilization Energies

In the present study, microsolvation and interaction of the CH[Formula: see text] cation with He[Formula: see text] clusters are investigated by means of ab initio calculations at MP2/aug-cc-pVTZ and QCISD/aug-cc-pVTZ levels. Stabilization energies of the studied complexes including basis set superposition error (BSSE) and zero point energy (ZPE) corrections are in the range of [Formula: see text][Formula: see text]kJ/mol and [Formula: see text][Formula: see text]kJ/mol. A good linear correlation is found between the stabilization energy and stretching frequency shift ([Formula: see text]) in the studied complexes. According to energy decomposition analysis, it is found that polarization effects are the major source of the attraction in these complexes.

Structure of Hydrogen-Bonded Clusters of 7-Azaindole Studied by IR Dip Spectroscopy and ab Initio Molecular Orbital Calculation

2001 ◽  
Vol 105 (41) ◽  
pp. 9366-9374 ◽  
Author(s):  
Hiroshi Yokoyama ◽  
Hidekazu Watanabe ◽  
Takuichiro Omi ◽  
Shun-ichi Ishiuchi ◽  
Masaaki Fujii
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Hydrogen Bonded

scholarly journals An Approach to the ab initio Molecular Orbital Calculation of the Stabilizing Energy on Polymer Double-Stranded Helix

1997 ◽  
Vol 29 (1) ◽  
pp. 65-68 ◽  
Author(s):  
Hiroshi Kusanagi ◽  
Yozo Chatani ◽  
Hiroyuki Tadokoro
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Calculation
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