Detailed benchmark ab initio mapping of the potential energy surfaces of the X + C2H6 [X = F, Cl, Br, I] reactions

Halogen Atom ◽

Stationary Points ◽

We provide benchmark relative energies for the stationary points of three different channels of the halogen atom + ethane reactions.

Benchmark ab initio and dynamical characterization of the stationary points of reactive atom + alkane and SN2 potential energy surfaces

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04944d ◽

2020 ◽

Vol 22 (8) ◽

pp. 4298-4312 ◽

Cited By ~ 3

Author(s):

Gábor Czakó ◽

Tibor Győri ◽

Balázs Olasz ◽

Dóra Papp ◽

István Szabó ◽

...

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Stationary Points ◽

Ion Molecule Reactions ◽

Energy Surfaces ◽

Reactive Atom

We review composite ab initio and dynamical methods and their applications to characterize stationary points of atom/ion + molecule reactions.

Ab initio calculations of stationary points on the benzene–Ar and p-difluorobenzene–Ar potential energy surfaces: barriers to bound orbiting states

10.1063/1.1772355 ◽

2004 ◽

Vol 121 (10) ◽

pp. 4635-4641 ◽

Cited By ~ 13

Author(s):

Rebecca J. Moulds ◽

Mark A. Buntine ◽

Warren D. Lawrance

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Stationary Points ◽

Diatomics-in-ionic-systems and ab initio predictions for the stationary points on potential energy surfaces of the (HF)n clusters (n=3–6)

10.1063/1.479738 ◽

1999 ◽

Vol 111 (10) ◽

pp. 4442-4452 ◽

Cited By ~ 12

Author(s):

Bella L. Grigorenko ◽

Alexander A. Moskovsky ◽

Alexander V. Nemukhin

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Stationary Points ◽

Ionic Systems ◽

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

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

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 ◽

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

10.1063/1.477401 ◽

1998 ◽

Vol 109 (17) ◽

pp. 7224-7237 ◽

Cited By ~ 63

Author(s):

J. F. Castillo ◽

B. Hartke ◽

H.-J. Werner ◽

F. J. Aoiz ◽

L. Bañares ◽

...

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Molecular Beam ◽

Quantum Mechanical ◽

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 ◽

Quantum scattering on coupled ab initio potential energy surfaces for the Cl(2P)+HCl→ClH+Cl(2P) reaction

Physical Chemistry Chemical Physics ◽

10.1039/a908614e ◽

2000 ◽

Vol 2 (4) ◽

pp. 549-556 ◽

Cited By ~ 20

Author(s):

Thomas W. J. Whiteley ◽

Abigail J. Dobbyn ◽

J. N. L. Connor ◽

George C. Schatz

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Quantum Scattering ◽