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

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 ◽

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 ◽

Organometallic photochemistry: AB initio potential energy surfaces as reaction maps of the primary photoprocess

Coordination Chemistry Reviews ◽

10.1016/0010-8545(90)80085-8 ◽

1990 ◽

Vol 97 ◽

pp. 141-154 ◽

Cited By ~ 6

Author(s):

C. Daniel

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Global fit of ab initio potential energy surfaces I. Triatomic systems

Computer Physics Communications ◽

10.1016/s0010-4655(97)00135-5 ◽

1998 ◽

Vol 108 (2-3) ◽

pp. 259-266 ◽

Cited By ~ 97

Author(s):

Alfredo Aguado ◽

César Tablero ◽

Miguel Paniagua

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Global Fit ◽

Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces

Computer Physics Communications ◽

10.1016/s0010-4655(02)00456-3 ◽

2002 ◽

Vol 147 (3) ◽

pp. 803-825 ◽

Cited By ~ 2

Author(s):

J.M. Hayes ◽

J.C. Greer

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Function ◽

Analytical Potential ◽