Odd-hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond? (Q57966344)

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English	Odd-hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?	No description defined

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scholarly article

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Odd-hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond? (English)

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António J. C. Varandas

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publication date

21 November 2013

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International Journal of Quantum Chemistry

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114

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20

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1327-1349

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Complexes and clusters of water relevant to atmospheric chemistry: H2O complexes with oxidants

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Spectroscopy of photoreactive systems: implications for atmospheric chemistry

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21 January 2018

Water catalysis of a radical-molecule gas-phase reaction

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21 January 2018

Perspective: Water cluster mediated atmospheric chemistry

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21 January 2018

Theoretical studies of atmospheric reaction mechanisms in the troposphere

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The lowest 2A' excited state of the water-hydroxyl complex.

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Radical hydrogen bonding: origin of stability of radical-molecule complexes

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21 January 2018

Computational study on the existence of organic peroxy radical-water complexes (RO2.H2O).

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The reaction: Current status and prospective work

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21 January 2018

On the interactions between atmospheric radicals and cloud droplets: a molecular picture of the interface

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OH Emission Bands in the Spectrum of the Night Sky

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21 January 2018

The Formation and Depletion of Molecules in Dense Interstellar Clouds

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Kinetics of the radical-radical reaction, O(3P(J)) OH(X2Pi omega) --> O2 H, at temperatures down to 39 K.

1 reference

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21 January 2018

Electronic quenching of OH A 2Sigma radicals in single collision events with H2 and D2: a comprehensive quantum state distribution of the OH X 2Pi products

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21 January 2018

Atmospheric field measurements of the hydroxyl radical using laser-induced fluorescence spectroscopy

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21 January 2018

Calculation of the asymptotic interaction and modelling of the potential energy curves of OH and OH

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21 January 2018

Hartree–Fock approximate correlation energy (HFACE) potential for diatomic interactions. Molecules and van der Waals molecules

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21 January 2018

Potential model for diatomic molecules including the united-atom limit and its use in a multiproperty fit for argon

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21 January 2018

Extrapolation to the complete-basis-set limit and the implications of avoided crossings: The X Σ1g , B Δ1g, and B′ Σ1g states of C2

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21 January 2018

A simple, yet reliable, direct diabatization scheme. The 1 Σ g states of C 2

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21 January 2018

Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the radial nonadiabatic coupling

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21 January 2018

Erratum: “Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the nonadiabatic coupling” [J. Chem. Phys. 131, 124128 (2009)]

1 reference

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21 January 2018

An efficient internally contracted multiconfiguration–reference configuration interaction method

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21 January 2018

An efficient method for the evaluation of coupling coefficients in configuration interaction calculations

1 reference

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21 January 2018

Configuration interaction calculations on the nitrogen molecule

1 reference

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21 January 2018

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

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21 January 2018

Combined-hyperbolic-inverse-power-representation of potential energy surfaces: a preliminary assessment for H3 and HO2.

1 reference

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21 January 2018

Accurate combined-hyperbolic-inverse-power-representation of ab initio potential energy surface for the hydroperoxyl radical and dynamics study of O OH reaction

1 reference

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21 January 2018

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

1 reference

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21 January 2018

Accurate Determination of the Reaction Course in HY2 ⇌ Y YH (Y = O, S): Detailed Analysis of the Covalent- to Hydrogen-Bonding Transition

1 reference

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21 January 2018

Analysis of the HOOO torsional potential

1 reference

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21 January 2018

Infrared action spectroscopy and dissociation dynamics of the HOOO radical

1 reference

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21 January 2018

Weakly bound molecules in the atmosphere: a case study of HOOO.

1 reference

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21 January 2018

Size-Specific Infrared Spectra of Benzene-(H2O)n Clusters (n = 1 through 7): Evidence for Noncyclic (H2O)n Structures

1 reference

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21 January 2018

Gas-phase reactions and energy transfer at very low temperatures

1 reference

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21 January 2018

Ab initio theoretical calculation and potential energy surface for ground-state HO3

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Evidence for HOOO radicals in the formation of alkyl hydrotrioxides (ROOOH) and hydrogen trioxide (HOOOH) in the ozonation of C-H bonds in hydrocarbons

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21 January 2018

Potential energy surface and quantum dynamics study of rovibrational states for HO(3) (X (2)A'').

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21 January 2018

Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path.

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21 January 2018

On the stability of the elusive HO3 radical

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Relative energies and geometries of the cis- and trans-HO3 radicals from the parametric 2-electron density matrix method

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21 January 2018

Four-atom bimolecular reactions with relevance in environmental chemistry: Theoretical work

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21 January 2018

The OH(v′) O2(v″) reaction: a new source of stratospheric ozone?

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21 January 2018

Dynamics Study of the OH O2Branching Atmospheric Reaction. 4. Influence of Vibrational Relaxation in Collisions Involving Highly Excited Species

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21 January 2018

Dynamics of OH O2vibrational relaxation processes

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21 January 2018

On the "ozone deficit problem": what are Ox and HOx catalytic cycles for ozone depletion hiding?

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21 January 2018

A VTST Study of the H O3and O HO2Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO3

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21 January 2018

Steady-State Distributions of O2 and OH in the High Atmosphere and Implications in the Ozone Chemistry

1 reference

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21 January 2018

Dynamics Study of the O HO2Reaction Using Two DMBE Potential Energy Surfaces: The Role of Vibrational Excitation†

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21 January 2018

Are Vibrationally Excited Molecules a Clue for the “O3Deficit Problem” and “HOxDilemma” in the Middle Atmosphere?

1 reference

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21 January 2018

What are the implications of nonequilibrium in the O OH and O HO2 reactions?

1 reference

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21 January 2018

Generalized Born-Oppenheimer treatment of Jahn-Teller systems in Hilbert spaces of arbitrary dimension: theory and application to a three-state model potential.

1 reference

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21 January 2018

Quadratic configuration interaction. A general technique for determining electron correlation energies

1 reference

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21 January 2018

Extrapolating to the one-electron basis-set limit in electronic structure calculations

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21 January 2018

Generalized Uniform Singlet- and Triplet-Pair Extrapolation of the Correlation Energy to the One Electron Basis Set Limit

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21 January 2018

Basis-set extrapolation of the correlation energy

1 reference

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21 January 2018

Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations.

1 reference

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21 January 2018

Molecular Electronic-Structure Theory

1 reference

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21 January 2018

The thermodynamics of the elusive HO3 radical

1 reference

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21 January 2018

Force-field calculation and geometry of the HOOO radical

1 reference

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21 January 2018

Infrared spectroscopy of HOOO and DOOO in 4He nanodroplets

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21 January 2018

Helium nanodroplet isolation spectroscopy and ab initio calculations of HO3-(O2)n clusters

1 reference

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21 January 2018

Global permutationally invariant potential energy surface for ozone forming reaction

1 reference

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21 January 2018

Statistical thermodynamics of bond torsional modes: Tests of separable, almost-separable, and improved Pitzer–Gwinn approximations

1 reference

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21 January 2018

Statistical thermodynamics of bond torsional modes

1 reference

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21 January 2018

Erratum: “Statistical thermodynamics of bond torsional modes” [J. Chem. Phys. 112, 1221 (2000)]

1 reference

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21 January 2018

A simple approximation for the vibrational partition function of a hindered internal rotation

1 reference

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21 January 2018

Dynamics of HO2 O3 reaction using a test DMBE potential energy surface: does it occur via oxygen or hydrogen atom abstraction?

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21 January 2018

Current Status of Transition-State Theory

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21 January 2018

OH(v) O3: Does chemical reaction dominate over non-reactive quenching?

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21 January 2018

Dynamics of the OH(v = 1,2,4) O3 atmospheric reaction

1 reference

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21 January 2018

Dynamics study of the atmospheric reaction involving vibrationally excited O3 with OH

1 reference

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21 January 2018

Dynamics study of the OH O3 atmospheric reaction with both reactants vibrationally excited

1 reference

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21 January 2018

Vibrational relaxation of highly vibrationally excited O3 in collisions with OH.

1 reference

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21 January 2018

Density-functional exchange-energy approximation with correct asymptotic behavior

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21 January 2018

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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21 January 2018

A new mixing of Hartree–Fock and local density‐functional theories

1 reference

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21 January 2018

HO2 O3Reaction: Ab Initio Study and Implications in Atmospheric Chemistry

1 reference

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21 January 2018

How Well Can Kohn−Sham DFT Describe the HO2 O3Reaction?

1 reference

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21 January 2018

Inhomogeneous Electron Gas

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21 January 2018

Self-Consistent Equations Including Exchange and Correlation Effects

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21 January 2018

Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits

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21 January 2018

Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics

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21 January 2018

Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers

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21 January 2018

Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States

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21 January 2018

Low temperature kinetics: the association of OH radicals with O2.

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21 January 2018

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

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21 January 2018

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

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21 January 2018

A detailed test study of barrier heights for the HO2 H2O O3 reaction with various forms of multireference perturbation theory

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21 January 2018

Spectroscopic and kinetic properties of HO(2) radicals and the enhancement of the HO(2) self reaction by CH(3)OH and H(2)O.

1 reference

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21 January 2018

The effects of water vapor on the CH3O2 self-reaction and reaction with HO2.

1 reference

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21 January 2018

Effect of hydration on the hydrogen abstraction reaction by HO in DMS and its oxidation products

1 reference

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21 January 2018

Infrared spectroscopy of ozone-water complex in a neon matrix

1 reference

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21 January 2018

Note on an Approximation Treatment for Many-Electron Systems

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21 January 2018

Can water be a catalyst on the HO2 H2O O3 reactive cluster?

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21 January 2018

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21 January 2018

Water Catalysis and Anticatalysis in Photochemical Reactions: Observation of a Delayed Threshold Effect in the Reaction Quantum Yield

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21 January 2018

Many-body effects in intermolecular forces

1 reference

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21 January 2018

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

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21 January 2018

New generalized gradient approximation functionals

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21 January 2018

Generalized Gradient Approximation Made Simple

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21 January 2018

Discharge analysis and runoff mapping applied to the evaluation of model performance

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21 January 2018

Erratum: “Coupled cluster theory for high spin, open shell reference wave functions” [ J. Chem. Phys. 99, 5219 (1993)]

1 reference

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21 January 2018

Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]

1 reference

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21 January 2018

Pressure and Temperature Dependence of the Gas-Phase Reaction of SO3with H2O and the Heterogeneous Reaction of SO3with H2O/H2SO4Surfaces

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21 January 2018

Noncovalent Interactions: A Challenge for Experiment and Theory

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21 January 2018

Defining the hydrogen bond: An account (IUPAC Technical Report)

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10.1002/QUA.24580

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