Dynamics of the O + H2+ → OH+ + H, OH + H+ proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces

Rodrigo Martínez; Miguel Paniagua; Jordi Mayneris-Perxachs; Pablo Gamallo; Miguel González

doi:10.1039/c6cp08538e

Dynamics of the O + H2+ → OH+ + H, OH + H+ proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces

Physical Chemistry Chemical Physics ◽

10.1039/c6cp08538e ◽

2017 ◽

Vol 19 (5) ◽

pp. 3857-3868 ◽

Cited By ~ 2

Author(s):

Rodrigo Martínez ◽

Miguel Paniagua ◽

Jordi Mayneris-Perxachs ◽

Pablo Gamallo ◽

Miguel González

Keyword(s):

Hydrogen Atom ◽

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Title Reaction ◽

Channel Potential ◽

Energy Surfaces

The dynamics of the title reaction was studied using mainly the quasiclassical trajectory (QCT) method on the ground 12A′′ (OH+ channel) and first excited 12A′ (OH channel) potential energy surfaces (PESs) employing ab initio analytical representations of the PESs developed by us.

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Potential energy surfaces and quasiclassical trajectory study of the O + H2+→ OH++ H, OH + H+proton and hydrogen atom transfer reactions and isotopic variants (D2+, HD+)

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02631d ◽

2014 ◽

Vol 16 (43) ◽

pp. 23594-23603 ◽

Cited By ~ 22

Author(s):

Miguel Paniagua ◽

Rodrigo Martínez ◽

Pablo Gamallo ◽

Miguel González

Keyword(s):

Hydrogen Atom ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Atom Transfer Reactions ◽

Energy Surfaces

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Semi-empirical potential energy surfaces for hydrogen-atom transfer reactions

International Journal of Chemical Kinetics ◽

10.1002/kin.550020303 ◽

1970 ◽

Vol 2 (3) ◽

pp. 175-184 ◽

Cited By ~ 7

Author(s):

Mark Salomon

Keyword(s):

Hydrogen Atom ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Empirical Potential ◽

Atom Transfer Reactions ◽

Energy Surfaces ◽

Semi Empirical

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A Unified Perspective on the Hydrogen Atom Transfer and Proton-Coupled Electron Transfer Mechanisms in Terms of Topographic Features of the Ground and Excited Potential Energy Surfaces As Exemplified by the Reaction between Phenol and Radicals

Journal of the American Chemical Society ◽

10.1021/ja7102907 ◽

2008 ◽

Vol 130 (22) ◽

pp. 7000-7010 ◽

Cited By ~ 108

Author(s):

Oksana Tishchenko ◽

Donald G. Truhlar ◽

Arnout Ceulemans ◽

Minh Tho Nguyen

Keyword(s):

Electron Transfer ◽

Hydrogen Atom ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Hydrogen Atom Transfer ◽

Atom Transfer ◽

Topographic Features ◽

Proton Coupled Electron Transfer ◽

Energy Surfaces ◽

Transfer Mechanisms

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Ab initio predictions and experimental confirmation of large tunneling contributions to rate constants and kinetic isotope effects for hydrogen atom transfer reactions

Journal of the American Chemical Society ◽

10.1021/ja00272a061 ◽

1986 ◽

Vol 108 (12) ◽

pp. 3515-3516 ◽

Cited By ~ 51

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

Joel M. Bowman ◽

Albert F. Wagner ◽

Daniel. Robie ◽

...

Keyword(s):

Hydrogen Atom ◽

Ab Initio ◽

Rate Constants ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Hydrogen Atom Transfer ◽

Experimental Confirmation ◽

Transfer Reactions ◽

Atom Transfer ◽

Kinetic Isotope

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On the hydrogen atom transfer in the reaction of O−, with H20. Ab initio calculations of the potential energy along two reaction paths

Chemical Physics Letters ◽

10.1016/0009-2614(95)00637-j ◽

1995 ◽

Vol 241 (4) ◽

pp. 404-407 ◽

Cited By ~ 3

Author(s):

S.J. Knak Jensen ◽

U.K. Klaning

Keyword(s):

Hydrogen Atom ◽

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Hydrogen Atom Transfer ◽

Atom Transfer ◽

Reaction Paths

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Correlations between dynamical properties and features of potential energy surfaces for the light atom transfer reactions O+HCl→OH+Cl AND Cl+HCl→ClH+Cl

Chemical Physics ◽

10.1016/0301-0104(89)87042-9 ◽

1989 ◽

Vol 130 (1-3) ◽

pp. 129-140 ◽

Cited By ~ 24

Author(s):

Avigdor Persky ◽

Haya Kornweitz

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Transfer Reactions ◽

Atom Transfer ◽

Light Atom ◽

Dynamical Properties ◽

Atom Transfer Reactions ◽

Energy Surfaces

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Ab initio model study on acetylcholinesterase catalysis: potential energy surfaces of the proton transfer reactions

Journal of Photochemistry and Photobiology B Biology ◽

10.1016/j.jphotobiol.2004.11.015 ◽

2005 ◽

Vol 79 (1) ◽

pp. 11-23 ◽

Cited By ~ 8

Author(s):

Hiroto Tachikawa ◽

Manabu Igarashi ◽

Jun Nishihira ◽

Teruo Ishibashi

Keyword(s):

Potential Energy ◽

Proton Transfer ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Transfer Reactions ◽

Model Study ◽

Proton Transfer Reactions ◽

Energy Surfaces

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Equilibria in Free-Radical Chemistry: An Ab Initio Study of Hydrogen Atom Transfer Reactions between Silyl, Germyl, and Stannyl Radicals and Their Hydrides

Organometallics ◽

10.1021/om9709906 ◽

1998 ◽

Vol 17 (6) ◽

pp. 1079-1084 ◽

Cited By ~ 7

Author(s):

Dainis Dakternieks ◽

David J. Henry ◽

Carl H. Schiesser

Keyword(s):

Free Radical ◽

Hydrogen Atom ◽

Ab Initio ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Ab Initio Study ◽

Radical Chemistry ◽

Atom Transfer Reactions ◽

Free Radical Chemistry

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Barrier heights for hydrogen atom transfer reactions: evaluation of ab initio molecular orbital methods for the degenerate exchange hydroxyl radical + water .fwdarw. H2O + .bul.OH

The Journal of Physical Chemistry ◽

10.1021/j100188a021 ◽

1992 ◽

Vol 96 (9) ◽

pp. 3662-3669 ◽

Cited By ~ 23

Author(s):

Asiri A. Nanayakkara ◽

Gabriel G. Balint-Kurti ◽

Ian H. Williams

Keyword(s):

Hydrogen Atom ◽

Hydroxyl Radical ◽

Ab Initio ◽

Molecular Orbital ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Barrier Heights ◽

Atom Transfer Reactions

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Privileged Role of Thiolate as the Axial Ligand in Hydrogen Atom Transfer Reactions by Oxoiron(IV) Complexes in Shaping the Potential Energy Surface and Inducing Significant H-Atom Tunneling

Journal of the American Chemical Society ◽

10.1021/jacs.7b11300 ◽

2017 ◽

Vol 139 (51) ◽

pp. 18705-18713 ◽

Cited By ~ 13

Author(s):

Johannes E. M. N. Klein ◽

Debasish Mandal ◽

Wei-Min Ching ◽

Dibyendu Mallick ◽

Lawrence Que ◽

...

Keyword(s):

Hydrogen Atom ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Axial Ligand ◽

Hydrogen Atom Transfer ◽

Transfer Reactions ◽

Atom Transfer ◽

Atom Transfer Reactions

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