Quasiclassical trajectory calculations of the thermal rate coefficient for the oxygen atom + hydroxyl .fwdarw. oxygen + hydrogen atom reaction on realistic double many-body expansion potential energy surfaces for ground-state hydroperoxy

L. A. M. Quintales; A. J. C. Varandas; J. M. Alvarino

doi:10.1021/j100326a059

Quasiclassical trajectory calculations of the thermal rate coefficient for the oxygen atom + hydroxyl .fwdarw. oxygen + hydrogen atom reaction on realistic double many-body expansion potential energy surfaces for ground-state hydroperoxy

The Journal of Physical Chemistry ◽

10.1021/j100326a059 ◽

1988 ◽

Vol 92 (15) ◽

pp. 4552-4555 ◽

Cited By ~ 42

Author(s):

L. A. M. Quintales ◽

A. J. C. Varandas ◽

J. M. Alvarino

Keyword(s):

Hydrogen Atom ◽

Oxygen Atom ◽

Potential Energy ◽

Ground State ◽

Potential Energy Surfaces ◽

Rate Coefficient ◽

Many Body ◽

Trajectory Calculations ◽

Energy Surfaces

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Recalibration of a single-valued double many-body expansion potential energy surface for ground-state hydroperoxy and dynamics calculations for the oxygen atom + hydroxyl .fwdarw. oxygen + hydrogen atom reaction

The Journal of Physical Chemistry ◽

10.1021/j100384a019 ◽

1990 ◽

Vol 94 (21) ◽

pp. 8073-8080 ◽

Cited By ~ 185

Author(s):

M. R. Pastrana ◽

L. A. M. Quintales ◽

J. Brandao ◽

A. J. C. Varandas

Keyword(s):

Hydrogen Atom ◽

Oxygen Atom ◽

Potential Energy ◽

Potential Energy Surface ◽

Ground State ◽

Energy Surface ◽

Many Body

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Virial theorem decomposition of potential-energy surfaces. Analysis of the double many-body expansion ground-state surface of Li3

Journal of the Chemical Society Faraday Transactions ◽

10.1039/ft9938903885 ◽

1993 ◽

Vol 89 (21) ◽

pp. 3885 ◽

Cited By ~ 1

Author(s):

A. A. C. C. Pais ◽

R. F. Nalewajski ◽

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Ground State ◽

Potential Energy Surfaces ◽

Virial Theorem ◽

Many Body ◽

Energy Surfaces

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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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Global potential energy surfaces for the H3+ system. Analytical representation of the adiabatic ground-state 1 1A′ potential

The Journal of Chemical Physics ◽

10.1063/1.480539 ◽

2000 ◽

Vol 112 (3) ◽

pp. 1240-1254 ◽

Cited By ~ 98

Author(s):

Alfredo Aguado ◽

Octavio Roncero ◽

César Tablero ◽

Cristina Sanz ◽

Miguel Paniagua

Keyword(s):

Potential Energy ◽

Ground State ◽

Potential Energy Surfaces ◽

Analytical Representation ◽

Energy Surfaces ◽

State 1

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Dynamics of the O(1D) D2 reaction: A comparison between crossed molecular beam experiments and quasiclassical trajectory calculations on the lowest three potential energy surfaces

Molecular Physics ◽

10.1080/149920500058077 ◽

2005 ◽

Vol 103 (13) ◽

pp. 1703-1714 ◽

Cited By ~ 15

Author(s):

N. Balucani ◽

P. Casavecchia ◽

F. J. Aoiz ◽

L. Banares ◽

J. F. Castillo ◽

...

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Molecular Beam ◽

Trajectory Calculations ◽

Energy Surfaces ◽

Crossed Molecular Beam

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Sampling Potential Energy Surfaces in the Condensed Phase with Many‐Body Electronic Structure Methods

Chemistry - A European Journal ◽

10.1002/chem.201904012 ◽

2019 ◽

Vol 26 (2) ◽

pp. 362-368 ◽

Cited By ~ 2

Author(s):

Vladimir V. Rybkin

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Condensed Phase ◽

Potential Energy Surfaces ◽

Many Body ◽

Electronic Structure Methods ◽

Energy Surfaces

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Effect of isotope on state-to-state dynamics for reactive collision reactions ${\rm{O}}{(}^{3}{\rm{P}})+{{\rm{H}}}_{2}^{+}\to {{\rm{OH}}}^{+}+{\rm{H}}$ and ${\rm{O}}{(}^{3}{\rm{P}})+{{\rm{H}}}_{2}^{+}\to {\rm{OH}}+{{\rm{H}}}^{+}$ in ground state 12A″ and first excited 12A′ potential energy surfaces

Chinese Physics B ◽

10.1088/1674-1056/ab6554 ◽

2020 ◽

Vol 29 (2) ◽

pp. 023105

Author(s):

Juan Zhao ◽

Ting Xu ◽

Lu-Lu Zhang ◽

Li-Fei Wang

Keyword(s):

Potential Energy ◽

Ground State ◽

Potential Energy Surfaces ◽

Energy Surfaces ◽

Reactive Collision

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NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited

Chemical Physics ◽

10.1016/j.chemphys.2018.01.003 ◽

2018 ◽

Vol 509 ◽

pp. 81-90 ◽

Cited By ~ 5

Author(s):

Alexandra Viel ◽

Wolfgang Eisfeld

Keyword(s):

Potential Energy ◽

Ground State ◽

Potential Energy Surfaces ◽

Vibrational Levels ◽

Energy Surfaces

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Ground state properties and potential energy surfaces of 270Hs from multidimensionally-constrained relativistic mean field model

Science China Physics Mechanics and Astronomy ◽

10.1007/s11433-019-9422-1 ◽

2019 ◽

Vol 63 (1) ◽

Cited By ~ 5

Author(s):

Xu Meng ◽

BingNan Lu ◽

ShanGui Zhou

Keyword(s):

Potential Energy ◽

Ground State ◽

Potential Energy Surfaces ◽

Field Model ◽

Mean Field ◽

Mean Field Model ◽

Relativistic Mean Field ◽

Ground State Properties ◽

Energy Surfaces

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Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00217 ◽

2020 ◽

Vol 16 (7) ◽

pp. 4256-4270 ◽

Cited By ~ 3

Author(s):

Xiaowei Xie ◽

Kristin A. Persson ◽

David W. Small

Keyword(s):

Machine Learning ◽

Potential Energy ◽

Ground State ◽

Potential Energy Surfaces ◽

Electronic Energy ◽

Learning Potential ◽

Electronic Information ◽

Energy Surfaces

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