Computational studies of the potential energy surface for O(³P) + H₂S: Characterization of transition states and the enthalpy of formation of HSO and HOS

Connection between the Upper and Lower Energy Regions of the Potential Energy Surface of the Ground Electronic State of the HSO2 System

Gabriel N. Freitas (2060797)
Juan D. Garrido (1550881)
Maikel Y. Ballester (1550875)
Marco Antonio Chaer Nascimento (1550872)

July 2012

The importance of the HSO2 system in atmospheric and combustion chemistry has motivated s...

The interaction of oh(x2π) with h2: Ab initio potential energy surfaces and bound states

Ma, Q.
Kłos, J.
Alexander, M.H.
Avoird, A. van der
Dagdigian, P.J.

January 2014

Contains fulltext : 133240.pdf (publisher's version ) (Open Access

Theoretical Investigations of Rate Coefficients of H + H2O2 -> OH + H2O on a Full-Dimensional Potential Energy Surface

Lu, Xiaoxiao
Wang, Xingan
Fu, Bina
Zhang, Donghui

May 2019

The thermal rate coefficients of H + H2O2 -> OH + H2O were obtained theoretically based on a recent ...

Characterization of Reaction Pathways on the Potential Energy Surfaces for H + SO2 and HS + O2

Goumri, Abdellatif
Rocha, John-David Ray
Laakso, Dianna
Smith, C. E.
Marshall, Paul

December 1999

Article on the characterization of reaction pathways on the potential energy surfaces for H + SO2 an...

Potential Energy Surfaces for the Reaction of O Atoms with CH3I: Implications for Thermochemistry and Kinetics

Misra, Ashutosh
Berry, Rajiv
Marshall, Paul

October 1997

Article on the potential energy surfaces for the reaction of O atoms with CH3I and implications for ...

CASPT2 Study of the Potential Energy Surface of the HSO(2) System

GARRIDO, Juan D.
BALLESTER, Maikel Y.
Orozco González, Yoelvis
Canuto, Sylvio Roberto Accioly

January 2011

The importance of the HSO(2) system in atmospheric and combustion chemistry has motivated several wo...

An accurate 5D potential energy surface for H3O+ – H2 interaction

Demes, S.
Lique, F.
Faure, A
Rist, C.

September 2020

International audienceModeling of the observational spectra of H3O+ allows for a detailed understand...

An accurate 5D potential energy surface for H3O+ – H2 interaction

Demes, S.
Lique, F.
Faure, A
Rist, C.

September 2020

International audienceModeling of the observational spectra of H3O+ allows for a detailed understand...

An accurate 5D potential energy surface for H3O+ – H2 interaction

Demes, S.
Lique, F.
Faure, A
Rist, C.

September 2020

International audienceModeling of the observational spectra of H3O+ allows for a detailed understand...

An accurate 5D potential energy surface for H3O+ – H2 interaction

Demes, S.
Lique, F.
Faure, A
Rist, C.

September 2020

International audienceModeling of the observational spectra of H3O+ allows for a detailed understand...

An accurate 5D potential energy surface for H3O+ – H2 interaction

Demes, S.
Lique, F.
Faure, A
Rist, C.

September 2020

International audienceModeling of the observational spectra of H3O+ allows for a detailed understand...

An accurate 5D potential energy surface for H3O+ – H2 interaction

Demes, S.
Lique, F.
Faure, A
Rist, C.

September 2020

International audienceModeling of the observational spectra of H3O+ allows for a detailed understand...

CONSTRUCTION OF POTENTIAL ENERGY SURFACES FOR THEORETICAL STUDIES OF SPECTROSCOPY AND DYNAMICS

Dawes, Richard

Accurate potential energy surfaces (PESs) combined with methods to solve the Schrﾚdinger equation fo...

Theoretical Characterization of the Potential Energy Surface for H + O2 HO2* OH + O. III. Computed Points to Define a Global Potential Energy Surface

Walch, S P

January 1991

Recent a b i n i t i o calculations have focused on the minimum energy path region of this surface [...

AB INITIO CALCULATION OF POTENTIAL ENERGY SURFACES AND SPECTROSCOPIC PROPERTIES OF $H_{2}S$ AND $H_{3}S^{+}$

Botschwina, P.
Zilch, A.
Werner, H.- J.
Rosmus, P.
Reinsch, E.- A.

January 1986

Address of Botschwina: FB Chemie der Univers. Kaiserslautern, D-6750 Kaiserslautern, West Germany Ad...

Connection between the Upper and Lower Energy Regions of the Potential Energy Surface of the Ground Electronic State of the HSO2 System

Gabriel N. Freitas (2060797)
Juan D. Garrido (1550881)
Maikel Y. Ballester (1550875)
Marco Antonio Chaer Nascimento (1550872)

July 2012

The importance of the HSO2 system in atmospheric and combustion chemistry has motivated s...

The interaction of oh(x2π) with h2: Ab initio potential energy surfaces and bound states

Ma, Q.
Kłos, J.
Alexander, M.H.
Avoird, A. van der
Dagdigian, P.J.

January 2014

Contains fulltext : 133240.pdf (publisher's version ) (Open Access

Theoretical Investigations of Rate Coefficients of H + H2O2 -> OH + H2O on a Full-Dimensional Potential Energy Surface

Lu, Xiaoxiao
Wang, Xingan
Fu, Bina
Zhang, Donghui

May 2019

The thermal rate coefficients of H + H2O2 -> OH + H2O were obtained theoretically based on a recent ...

Characterization of Reaction Pathways on the Potential Energy Surfaces for H + SO2 and HS + O2

Goumri, Abdellatif
Rocha, John-David Ray
Laakso, Dianna
Smith, C. E.
Marshall, Paul

December 1999

Article on the characterization of reaction pathways on the potential energy surfaces for H + SO2 an...

Potential Energy Surfaces for the Reaction of O Atoms with CH3I: Implications for Thermochemistry and Kinetics

Misra, Ashutosh
Berry, Rajiv
Marshall, Paul

October 1997

Article on the potential energy surfaces for the reaction of O atoms with CH3I and implications for ...

CASPT2 Study of the Potential Energy Surface of the HSO(2) System

GARRIDO, Juan D.
BALLESTER, Maikel Y.
Orozco González, Yoelvis
Canuto, Sylvio Roberto Accioly

January 2011

The importance of the HSO(2) system in atmospheric and combustion chemistry has motivated several wo...

An accurate 5D potential energy surface for H3O+ – H2 interaction

Demes, S.
Lique, F.
Faure, A
Rist, C.

September 2020

International audienceModeling of the observational spectra of H3O+ allows for a detailed understand...

An accurate 5D potential energy surface for H3O+ – H2 interaction

Demes, S.
Lique, F.
Faure, A
Rist, C.

September 2020

International audienceModeling of the observational spectra of H3O+ allows for a detailed understand...

An accurate 5D potential energy surface for H3O+ – H2 interaction

Demes, S.
Lique, F.
Faure, A
Rist, C.

September 2020

International audienceModeling of the observational spectra of H3O+ allows for a detailed understand...

An accurate 5D potential energy surface for H3O+ – H2 interaction

Demes, S.
Lique, F.
Faure, A
Rist, C.

September 2020

International audienceModeling of the observational spectra of H3O+ allows for a detailed understand...

An accurate 5D potential energy surface for H3O+ – H2 interaction

Demes, S.
Lique, F.
Faure, A
Rist, C.

September 2020

International audienceModeling of the observational spectra of H3O+ allows for a detailed understand...

An accurate 5D potential energy surface for H3O+ – H2 interaction

Demes, S.
Lique, F.
Faure, A
Rist, C.

September 2020

International audienceModeling of the observational spectra of H3O+ allows for a detailed understand...

CONSTRUCTION OF POTENTIAL ENERGY SURFACES FOR THEORETICAL STUDIES OF SPECTROSCOPY AND DYNAMICS

Dawes, Richard

Accurate potential energy surfaces (PESs) combined with methods to solve the Schrﾚdinger equation fo...

Theoretical Characterization of the Potential Energy Surface for H + O2 HO2* OH + O. III. Computed Points to Define a Global Potential Energy Surface

Walch, S P

January 1991

Recent a b i n i t i o calculations have focused on the minimum energy path region of this surface [...

AB INITIO CALCULATION OF POTENTIAL ENERGY SURFACES AND SPECTROSCOPIC PROPERTIES OF $H_{2}S$ AND $H_{3}S^{+}$

Botschwina, P.
Zilch, A.
Werner, H.- J.
Rosmus, P.
Reinsch, E.- A.

January 1986

Address of Botschwina: FB Chemie der Univers. Kaiserslautern, D-6750 Kaiserslautern, West Germany Ad...

Connection between the Upper and Lower Energy Regions of the Potential Energy Surface of the Ground Electronic State of the HSO2 System

Gabriel N. Freitas (2060797)
Juan D. Garrido (1550881)
Maikel Y. Ballester (1550875)
Marco Antonio Chaer Nascimento (1550872)

July 2012

The importance of the HSO2 system in atmospheric and combustion chemistry has motivated s...

The interaction of oh(x2π) with h2: Ab initio potential energy surfaces and bound states

Ma, Q.
Kłos, J.
Alexander, M.H.
Avoird, A. van der
Dagdigian, P.J.

January 2014

Contains fulltext : 133240.pdf (publisher's version ) (Open Access

Theoretical Investigations of Rate Coefficients of H + H2O2 -> OH + H2O on a Full-Dimensional Potential Energy Surface

Lu, Xiaoxiao
Wang, Xingan
Fu, Bina
Zhang, Donghui

May 2019

The thermal rate coefficients of H + H2O2 -> OH + H2O were obtained theoretically based on a recent ...

Computational studies of the potential energy surface for O(³P) + H₂S: Characterization of transition states and the enthalpy of formation of HSO and HOS

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Computational studies of the potential energy surface for O(³P) + H₂S: Characterization of transition states and the enthalpy of formation of HSO and HOS

Abstract

Extracted data

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