Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions

Cyanuric Chloride ◽

Energy Surfaces ◽

Ab Initio And Dft

Ab initio and DFT gas phase investigations of the C7H11+ potential energy surfaces of bicyclobutonium species and related carbocations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.12.028 ◽

2005 ◽

Vol 718 (1-3) ◽

pp. 93-104 ◽

Cited By ~ 4

Author(s):

Jean-François Fuchs ◽

Jiri Mareda

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Gas Phase ◽

Energy Surfaces ◽

Ab Initio And Dft

Molecular Structures and Rotational Potential Energy Surfaces of E and Z Geometrical Isomers of Propionaldehyde Oxime: ab Initio and DFT Studies

The Journal of Physical Chemistry A ◽

10.1021/jp962386z ◽

1997 ◽

Vol 101 (15) ◽

pp. 2873-2878 ◽

Cited By ~ 33

Author(s):

Ponmalai G. Kolandaivel ◽

Nobuhiko Kuze ◽

Takeshi Sakaizumi ◽

Osamu Ohashi ◽

Kinya Iijima

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Molecular Structures ◽

Dft Studies ◽

Geometrical Isomers ◽

Energy Surfaces ◽

Ab Initio And Dft

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 ◽

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

The Journal of Chemical Physics ◽

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 ◽

Stability and Fragmentation of Protonated Helium Dimers from ab Initio Calculations of Their Potential Energy Surfaces

The Journal of Physical Chemistry A ◽

10.1021/jp9633207 ◽

1997 ◽

Vol 101 (34) ◽

pp. 6054-6062 ◽

Cited By ~ 27

Author(s):

I. Baccarelli ◽

F. A. Gianturco ◽

F. Schneider

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽