Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H2→HF+H reaction on two ab initio potential energy surfaces

Molecular Beam ◽

Quantum Mechanical ◽

Dynamics of the C(1D)+H2reaction: A comparison of crossed molecular beam experiments with quantum mechanical and quasiclassical trajectory calculations on the first two singlet (11A′ and 11A″) potential energy surfaces

Molecular Physics ◽

10.1080/00268970903476696 ◽

2010 ◽

Vol 108 (3-4) ◽

pp. 373-380 ◽

Cited By ~ 25

Author(s):

Nadia Balucani ◽

Piergiorgio Casavecchia ◽

F.J Aoiz ◽

Luis Bañares ◽

Jean-Michel Launay ◽

...

Keyword(s):

Potential Energy ◽

Molecular Beam ◽

Quantum Mechanical ◽

Trajectory Calculations ◽

Energy Surfaces ◽

Crossed Molecular Beam

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 ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Weakly Interacting Molecular Pairs: Unconventional Absorbers of Radiation in the Atmosphere ◽

Molecular Beam Scattering Experiments On Species Of Atmospheric Relevance: Potential Energy Surfaces For Clusters And Quantum Mechanical Prediction Of Spectral Features

10.1007/978-94-010-0025-3_14 ◽

2003 ◽

pp. 169-182

Author(s):

Vincenzo Aquilanti ◽

M. Bartolomei ◽

David Cappelletti ◽

E. Carmona-Novillo ◽

E. Cornicchi ◽

...

Keyword(s):

Potential Energy ◽

Molecular Beam ◽

Quantum Mechanical ◽

Spectral Features ◽

Molecular Beam Scattering ◽

Beam Scattering ◽

Mechanical Prediction ◽

The dynamics of the reaction OH + D2 → HOD + D: Crossed beam experiments and quantum mechanical scattering calculations on ab initio potential energy surfaces

Chemical Physics ◽

10.1016/0301-0104(95)00422-x ◽

1996 ◽

Vol 207 (2-3) ◽

pp. 389-409 ◽

Cited By ~ 82

Author(s):

M. Alagia ◽

N. Balucani ◽

P. Casavecchia ◽

D. Stranger ◽

G.G. Volpi ◽

...

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Quantum Mechanical ◽

Quantum Mechanical Scattering ◽

Energy Surfaces ◽

Mechanical Scattering

The dynamics of the prototype abstraction reaction Cl(2P3/2,1/2)+ H2: A comparison of crossed molecular beam experiments with exact quantum scattering calculations on coupled ab initio potential energy surfaces

Physical Chemistry Chemical Physics ◽

10.1039/b410119g ◽

2004 ◽

Vol 6 (21) ◽

pp. 5007 ◽

Cited By ~ 26

Author(s):

Nadia Balucani ◽

Dimitris Skouteris ◽

Giovanni Capozza ◽

Enrico Segoloni ◽

Piergiorgio Casavecchia ◽

...

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Molecular Beam ◽

Quantum Scattering ◽

Exact Quantum ◽

Abstraction Reaction ◽

Energy Surfaces ◽

Crossed Molecular Beam

Is the Ar-Br2(X1Sigma+g van der Waals complex linear rather than T-shaped? A study in terms of ab initio based potential energy surfaces

Molecular Physics ◽

10.1080/002689799164874 ◽

1999 ◽

Vol 96 (7) ◽

pp. 1043-1049 ◽

Cited By ~ 1

Author(s):

F. Y. NAUMKIN

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Van Der Waals ◽

Van Der Waals Complex ◽

Complex Linear ◽

Master equation lumping for multi-well potential energy surfaces: a bridge between ab initio based rate constant calculations and large kinetic mechanisms

Chemical Engineering Journal ◽

10.1016/j.cej.2021.129954 ◽

2021 ◽

pp. 129954

Author(s):

Luna Pratali Maffei ◽

Matteo Pelucchi ◽

Carlo Cavallotti ◽

Andrea Bertolino ◽

Tiziano Faravelli

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Master Equation ◽

Rate Constant ◽

Kinetic Mechanisms ◽

Global ab initio potential energy surfaces for the O2(Σ3g−)+O2(Σ3g−) interaction

The Journal of Chemical Physics ◽

10.1063/1.3479395 ◽

2010 ◽

Vol 133 (12) ◽

pp. 124311 ◽

Cited By ~ 30

Author(s):

Massimiliano Bartolomei ◽

Estela Carmona-Novillo ◽

Marta I. Hernández ◽

José Campos-Martínez ◽

Ramón Hernández-Lamoneda

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.1331101 ◽

2001 ◽

Vol 114 (2) ◽

pp. 764 ◽

Cited By ~ 37

Author(s):

Garold Murdachaew ◽

Alston J. Misquitta ◽

Robert Bukowski ◽

Krzysztof Szalewicz

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Intermolecular Potential ◽

Nonadiabatic wave packet dynamics on the coupled / electronic states of NO2 based on new ab initio potential energy surfaces

Chemical Physics ◽

10.1016/s0301-0104(00)00204-4 ◽

2000 ◽

Vol 259 (2-3) ◽

pp. 211-226 ◽

Cited By ~ 56

Author(s):

S. Mahapatra ◽

H. Köppel ◽

L.S. Cederbaum ◽

P. Stampfuß ◽

W. Wenzel

Keyword(s):

Potential Energy ◽

Wave Packet ◽

Ab Initio ◽

Electronic States ◽

Wave Packet Dynamics ◽