Quantum Mechanical Threshold Resonances for Unsymmetric Potential Energy Barriers

1995 ◽  
Vol 99 (10) ◽  
pp. 3184-3194 ◽  
Author(s):  
Ronald S. Friedman ◽  
Vicki D. Hullinger ◽  
Donald G. Truhlar
Keyword(s):  
Potential Energy ◽  
Quantum Mechanical ◽  
Energy Barriers ◽  
Mechanical Threshold ◽  
Threshold Resonances

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

1998 ◽  
Vol 109 (17) ◽  
pp. 7224-7237 ◽  
Author(s):  
J. F. Castillo ◽  
B. Hartke ◽  
H.-J. Werner ◽  
F. J. Aoiz ◽  
L. Bañares ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Molecular Beam ◽  
Quantum Mechanical ◽  
Energy Surfaces

Theoretical rationalisation of the photophysics of a TICT excited state of cinnamoyl–coumarin derivatives in homogeneous and biological membrane models

2018 ◽  
Vol 20 (43) ◽  
pp. 27621-27629 ◽  
Author(s):  
Daniel Zúñiga-Núñez ◽  
Ricardo A. Zamora ◽  
Pablo Barrias ◽  
Cristian Tirapegui ◽  
Horacio Poblete ◽  
...  
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Structural Dynamics ◽  
Biological Membrane ◽  
Coumarin Derivatives ◽  
Energy Barriers ◽  
Membrane Models

Analysis of the potential energy barriers and structural dynamics of a new TICT-probe for monitoring biological environments.

TUNNELLING CORRECTIONS FOR UNSYMMETRICAL ECKART POTENTIAL ENERGY BARRIERS

1962 ◽  
Vol 66 (3) ◽  
pp. 532-533 ◽  
Author(s):  
Harold S. Johnston ◽  
Julian Heicklen
Keyword(s):  
Potential Energy ◽  
Energy Barriers ◽  
Eckart Potential

The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface

2002 ◽  
Vol 107 (3) ◽  
pp. 147-153 ◽  
Author(s):  
Xavier Prat-Resina ◽  
Mireia Garcia-Viloca ◽  
Gerald Monard ◽  
Angels González-Lafont ◽  
José M. Lluch ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Stationary Points ◽  
Quantum Mechanical

Quantum-Mechanical Study of the Collision Dynamics of O2(3Σg−) + O2(3Σg−) on a New ab Initio Potential Energy Surface†

2009 ◽  
Vol 113 (52) ◽  
pp. 14952-14960 ◽  
Author(s):  
Jesús Pérez-Ríos ◽  
Massimiliano Bartolomei ◽  
José Campos-Martínez ◽  
Marta I. Hernández ◽  
Ramón Hernández-Lamoneda
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Quantum Mechanical ◽  
Collision Dynamics ◽  
Mechanical Study ◽  
Quantum Mechanical Study

A more accurate potential energy surface and quantum mechanical cross section calculations for the F+ H2 reaction

1993 ◽  
Vol 213 (1-2) ◽  
pp. 10-16 ◽  
Author(s):  
Steven L. Mielke ◽  
Gillian C. Lynch ◽  
Donald G. Truhlar ◽  
David W. Schwenke
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Section ◽  
Energy Surface ◽  
Quantum Mechanical
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