Effect of high pressure on the topography of potential energy surfaces

Canadian Journal of Chemistry ◽

10.1139/cjc-2016-0295 ◽

2016 ◽

Vol 94 (12) ◽

pp. 1057-1064 ◽

Author(s):

Jacob Spooner ◽

Brandon Smith ◽

Noham Weinberg

Keyword(s):

High Pressure ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Chemical Compounds ◽

Transfer Reactions ◽

Reaction Systems ◽

Elevated Pressures ◽

Chemical Effects ◽

Condensed Phase Reactions ◽

Energy Surfaces

Properties and reactivity of chemical compounds change dramatically at elevated pressures. Since kinetics and mechanisms of condensed-phase reactions are described in terms of their potential energy (PESs) or Gibbs energy (GESs) surfaces, chemical effects of high pressure can be assessed through analysis of pressure-induced deformations of GESs of solvated reaction systems. We discuss general trends expected for such changes and use quantum mechanical calculations to construct PESs of compressed species for hydrogen and methyl transfer reactions.

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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 ◽

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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Ab Initio/Transition-State Theory Study of the Reactions of Ċ5H9 Species of Relevance to 1,3-Pentadiene, Part I: Potential Energy Surfaces, Thermochemistry, and High-Pressure Limiting Rate Constants

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b06628 ◽

2019 ◽

Vol 123 (42) ◽

pp. 9019-9052 ◽

Author(s):

Yanjin Sun ◽

Chong-Wen Zhou ◽

Kieran P. Somers ◽

Henry J. Curran

Keyword(s):

High Pressure ◽

Potential Energy ◽

Transition State ◽

Ab Initio ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Energy Surfaces

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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 ◽

Author(s):

Avigdor Persky ◽

Haya Kornweitz

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Transfer Reactions ◽

Atom Transfer ◽

Dynamical Properties ◽

Atom Transfer Reactions ◽

Energy Surfaces

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High-Pressure Mass Spectrometric Investigations of the Potential Energy Surfaces of Gas-Phase SN2 Reactions

Journal of the American Chemical Society ◽

10.1021/ja960565o ◽

1996 ◽

Vol 118 (39) ◽

pp. 9360-9367 ◽

Author(s):

Chun Li ◽

Philip Ross ◽

Jan E. Szulejko ◽

Terrance B. McMahon

Keyword(s):

High Pressure ◽

Potential Energy ◽

Gas Phase ◽

Potential Energy Surfaces ◽

Mass Spectrometric ◽

Sn2 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 ◽

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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On the intersection of potential energy surfaces in charge transfer reactions: A crossing seam for two states of the same symmetry in the reaction H++NO(X 2Π)→H(2S)+NO+(X 1Σ+)

The Journal of Chemical Physics ◽

10.1063/1.463569 ◽

1992 ◽

Vol 97 (1) ◽

pp. 715-717 ◽

Author(s):

M. Riad Manaa ◽

David R. Yarkony

Keyword(s):

Charge Transfer ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Transfer Reactions ◽

Charge Transfer Reactions ◽

Energy Surfaces

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An approach to optimised calculations of the potential energy surfaces for the case of electron transfer reactions at a metal/solution interface

Chemical Physics Letters ◽

10.1016/j.cplett.2004.08.147 ◽

2004 ◽

Vol 399 (4-6) ◽

pp. 307-314 ◽

Author(s):

Michael D. Bronshtein ◽

Renat R. Nazmutdinov ◽

Wolfgang Schmickler

Keyword(s):

Electron Transfer ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Transfer Reactions ◽

Electron Transfer Reactions ◽

Metal Solution ◽

Solution Interface ◽

Energy Surfaces

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Potential Energy Surfaces of Unusual Double Proton Transfer Reactions

High Performance Computing in Science and Engineering’ 04 ◽

10.1007/3-540-26589-9_30 ◽

2007 ◽

pp. 323-331 ◽

Author(s):

Guntram Rauhut ◽

Stefan Schweiger

Keyword(s):

Potential Energy ◽

Proton Transfer ◽

Potential Energy Surfaces ◽

Transfer Reactions ◽

Double Proton Transfer ◽

Proton Transfer Reactions ◽

Energy Surfaces

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Determination of the Bottleneck Regions of Potential Energy Surfaces for Atom Transfer Reactions by Variational Transition State Theory

Potential Energy Surfaces and Dynamics Calculations ◽

10.1007/978-1-4757-1735-8_24 ◽

1981 ◽

pp. 587-637 ◽

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

Roger S. Grev

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Transfer Reactions ◽

Variational Transition State Theory ◽

Energy Surfaces ◽

Variational Transition State

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High-Level Computational Studies of Nonidentity Proton Transfer Reactions: Variations in Their Gas Phase Potential Energy Surfaces

The Journal of Physical Chemistry A ◽

10.1021/jp036131e ◽

2003 ◽

Vol 107 (42) ◽

pp. 8932-8938 ◽

Author(s):

Scott Gronert ◽

Cliff Kimura

Keyword(s):

Potential Energy ◽

Proton Transfer ◽

Gas Phase ◽

Potential Energy Surfaces ◽

Transfer Reactions ◽

Computational Studies ◽

Proton Transfer Reactions ◽

Energy Surfaces

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