Potential Energy Surfaces and Dynamical Behavior of Two Rigidly Linked Bichromophoric Molecules Studied by CASSCF Computations and Ab Initio Classical Trajectory Simulations

Dynamical Behavior ◽

Classical Trajectory ◽

Bichromophoric Molecules ◽

Energy Surfaces ◽

Trajectory Simulations

Reaction Dynamics in Polyatomic Molecular Systems: Some Approaches for Constructing Potential Energy Surfaces and Incorporating Quantum Effects in Classical Trajectory Simulations

Molecular Aspects of Biotechnology: Computational Models and Theories ◽

10.1007/978-94-011-2538-3_9 ◽

1992 ◽

pp. 193-235 ◽

Cited By ~ 2

Author(s):

William H. Miller

Keyword(s):

Potential Energy ◽

Reaction Dynamics ◽

Quantum Effects ◽

Classical Trajectory ◽

Molecular Systems ◽

Energy Surfaces ◽

Trajectory Simulations

Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules ◽

Classical Trajectory Studies of Gas Phase Reaction Dynamics and Kinetics Using Ab initio Potential Energy Surfaces

10.1007/978-94-009-0945-8_22 ◽

1989 ◽

pp. 367-382 ◽

Cited By ~ 10

Author(s):

Richard L. Jaffe ◽

Merle D. Pattengill ◽

David W. Schwenke

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Gas Phase ◽

Reaction Dynamics ◽

Classical Trajectory ◽

Phase Reaction ◽

Gas Phase Reaction ◽

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 ◽

Vector correlation in the He+H2+→HeH++H reaction: A quasi-classical trajectory study on two potential energy surfaces

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.05.015 ◽

2009 ◽

Vol 908 (1-3) ◽

pp. 117-121 ◽

Cited By ~ 11

Author(s):

Xinguo Liu ◽

Hao Kong ◽

Wenwu Xu ◽

Jingjuan Liang ◽

Fujian Zong ◽

...

Keyword(s):

Potential Energy ◽

Classical Trajectory ◽

Vector Correlation ◽

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 ◽