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

1992 ◽  
pp. 193-235 ◽  
Author(s):  
William H. Miller
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Reaction Dynamics ◽  
Quantum Effects ◽  
Classical Trajectory ◽  
Molecular Systems ◽  
Energy Surfaces ◽  
Trajectory Simulations

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

2009 ◽  
Vol 908 (1-3) ◽  
pp. 117-121 ◽  
Author(s):  
Xinguo Liu ◽  
Hao Kong ◽  
Wenwu Xu ◽  
Jingjuan Liang ◽  
Fujian Zong ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Classical Trajectory ◽  
Vector Correlation ◽  
Energy Surfaces

Potential energy surfaces for polyatomic reaction dynamics

1987 ◽  
Vol 87 (1) ◽  
pp. 217-236 ◽  
Author(s):  
Donald G. Truhlar ◽  
Rozeanne. Steckler ◽  
Mark S. Gordon
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Reaction Dynamics ◽  
Energy Surfaces

scholarly journals Validating potential energy surfaces for classical trajectory calculations

RSC Advances ◽  
2015 ◽  
Vol 5 (77) ◽  
pp. 62805-62812 ◽  
Author(s):  
Huw O. Pritchard
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Classical Trajectory ◽  
Energy Distributions ◽  
Trajectory Calculations ◽  
Energy Surfaces

Potential energy distributions for normal and reacting molecules.

scholarly journals Nonadiabatic Dynamics in Multidimensional Complex Potential Energy Surfaces

2020 ◽  
Author(s):  
Fábris Kossoski ◽  
Mario Barbatti
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Electron Attachment ◽  
Complex Surface ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Molecular Systems ◽  
Out Of Plane ◽  
Dynamics Simulations ◽  
Energy Surfaces

<p>Despite the continuous development of theoretical methodologies for describing nonadiabatic dynamics of molecular systems, there is a lack of approaches for processes where the norm of the wave function is not conserved, i.e., when an imaginary potential accounts for some irreversible decaying mechanism. Current approaches rely on building potential energy surfaces of reduced dimensionality, which is not optimal for more involving and realistic multidimensional problems. Here, we present a novel methodology for describing the dynamics of complex-valued molecular Hamiltonians, which is a generalisation of the trajectory surface hopping method. As a first application, the complex surface fewest switches surface hopping (CS-FSSH) method was employed to survey the relaxation mechanisms of the shape resonant anions of iodoethene. We have provided the first detailed and dynamical picture of the p*/s* mechanism of dissociative electron attachment in halogenated unsaturated compounds, which is believed to underlie electron-induced reactions of several molecules of interest. Electron capture into the p* orbital promotes C=C stretching and out-of-plane vibrations, followed by charge transfer from the double bond into the s* orbital at the C-I bond, and, finally, release of the iodine ion, all within only 15 fs. On-the-fly dynamics simulations of a vast class of processes can be envisioned with the CS-FSSH methodology, including autoionisation from transient anions, core-ionised and superexcited states, Auger and interatomic Coulombic decay, and time-dependent luminescence.</p>

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