New ab initio potential energy surfaces for the ro-vibrational excitation of OH(X2Π) by He

Yulia Kalugina; François Lique; Sarantos Marinakis

doi:10.1039/c4cp01473a

New ab initio potential energy surfaces for the ro-vibrational excitation of OH(X2Π) by He

Physical Chemistry Chemical Physics ◽

10.1039/c4cp01473a ◽

2014 ◽

Vol 16 (26) ◽

pp. 13500-13507 ◽

Cited By ~ 20

Author(s):

Yulia Kalugina ◽

François Lique ◽

Sarantos Marinakis

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Cross Sections ◽

Differential Cross ◽

Potential Energy Surfaces ◽

Vibrational Excitation ◽

Three Dimensional ◽

Rate Coefficients ◽

Differential Cross Sections ◽

Energy Surfaces

A new, three-dimensional potential energy is presented. Values for integral and differential cross sections, and for inelastic rate coefficients were obtained. The results agree and significantly extend previous studies on OH(X) + He collisions.

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Differential Cross Sections for the F + H2Reaction: A Comparison of Classical Trajectory Results for Two Potential Energy Surfaces

Journal of the Chinese Chemical Society ◽

10.1002/jccs.199700098 ◽

1997 ◽

Vol 44 (6) ◽

pp. 635-639

Author(s):

Frank E. Budenholzer ◽

Miao-Chuan Lin

Keyword(s):

Potential Energy ◽

Cross Sections ◽

Differential Cross ◽

Potential Energy Surfaces ◽

Classical Trajectory ◽

Differential Cross Sections ◽

Energy Surfaces

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State-to-state reactive differential cross sections for the H+H2→H2+H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE

The Journal of Chemical Physics ◽

10.1063/1.2358350 ◽

2006 ◽

Vol 125 (16) ◽

pp. 164303 ◽

Cited By ~ 65

Author(s):

Marlies Hankel ◽

Sean C. Smith ◽

Robert J. Allan ◽

Stephen K. Gray ◽

Gabriel G. Balint-Kurti

Keyword(s):

Potential Energy ◽

Cross Sections ◽

Differential Cross ◽

Potential Energy Surfaces ◽

Computer Code ◽

Differential Cross Sections ◽

Quantum Wavepacket ◽

Energy Surfaces

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Ab initio calculations and modeling of three-dimensional adiabatic and diabatic potential energy surfaces of F(2P)···H2(1Σ+) Van der Waals complex

International Journal of Quantum Chemistry ◽

10.1002/qua.10328 ◽

2002 ◽

Vol 90 (3) ◽

pp. 1038-1048 ◽

Cited By ~ 8

Author(s):

Jacek Kłos ◽

Grzegorz Chałasiński ◽

M. M. Szczȩśniak

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Three Dimensional ◽

Van Der Waals Complex ◽

Energy Surfaces

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Ab Initio Calculations and Modeling of Three-Dimensional Adiabatic and Diabatic Potential Energy Surfaces of Br(2P)···H2(1Σ+) Pre-Reactive Complex

The Journal of Physical Chemistry A ◽

10.1021/jp020529d ◽

2002 ◽

Vol 106 (32) ◽

pp. 7362-7368 ◽

Cited By ~ 5

Author(s):

Jacek Kłos ◽

Grzegorz Chałasiński ◽

M. M. Szczȩśniak

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Three Dimensional ◽

Reactive Complex ◽

Energy Surfaces

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A completely general methodology for fitting three-dimensional ab initio potential energy surfaces

Chemical Physics Letters ◽

10.1016/s0009-2614(02)00744-3 ◽

2002 ◽

Vol 359 (5-6) ◽

pp. 460-465 ◽

Cited By ~ 3

Author(s):

Michael R Salazar

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Three Dimensional ◽

General Methodology ◽

Energy Surfaces

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Classical trajectory study on an ab initio CI vibrotor potential energy surface for Li+-CO differential cross sections

Chemical Physics ◽

10.1016/0301-0104(78)85104-0 ◽

1978 ◽

Vol 30 (1) ◽

pp. 33-40 ◽

Cited By ~ 21

Author(s):

L.D. Thomas ◽

W.P. Kraemer ◽

G.H.F. Diercksen

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Cross Sections ◽

Differential Cross ◽

Energy Surface ◽

Classical Trajectory ◽

Differential Cross Sections

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Benchmark Quantum Mechanical Calculations of Vibrationally Resolved Cross Sections and Rate Constants on ab Initio Potential Energy Surfaces for the F + HD Reaction: Comparisons with Experiments

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b01471 ◽

2016 ◽

Vol 120 (27) ◽

pp. 5288-5299 ◽

Cited By ~ 8

Author(s):

Dario De Fazio ◽

Simonetta Cavalli ◽

Vincenzo Aquilanti

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Cross Sections ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Energy Surfaces

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Computation of Orbiting Cross-Sections from ab initio Potential Energy Surfaces for Recombination of Atomic Oxygen

AIAA Scitech 2019 Forum ◽

10.2514/6.2019-2282 ◽

2019 ◽

Cited By ~ 1

Author(s):

Chaithanya Kondur ◽

Sharanya Subramaniam ◽

Tzu-Jung Pan ◽

Kelly A. Stephani

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Cross Sections ◽

Potential Energy Surfaces ◽

Atomic Oxygen ◽

Energy Surfaces

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Ab initio potential energy surfaces, total absorption cross sections, and product quantum state distributions for the low-lying electronic states of N2O

The Journal of Chemical Physics ◽

10.1063/1.1830436 ◽

2005 ◽

Vol 122 (5) ◽

pp. 054305 ◽

Cited By ~ 39

Author(s):

Mohammad Noh Daud ◽

Gabriel G. Balint-Kurti ◽

Alex Brown

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Quantum State ◽

Cross Sections ◽

Potential Energy Surfaces ◽

Electronic States ◽

Total Absorption ◽

Absorption Cross ◽

Energy Surfaces

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Ab Initio Treatment of the Chemical Reaction Precursor Complex Cl(2P)−HF. 1. Three-Dimensional Diabatic Potential Energy Surfaces†

The Journal of Physical Chemistry A ◽

10.1021/jp0557619 ◽

2006 ◽

Vol 110 (16) ◽

pp. 5273-5279 ◽

Cited By ~ 14

Author(s):

Anna V. Fishchuk ◽

Paul E. S. Wormer ◽

Ad van der Avoird

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Chemical Reaction ◽

Potential Energy Surfaces ◽

Three Dimensional ◽

Precursor Complex ◽

Energy Surfaces

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