Molecular dynamics of pyrazine after excitation to the S2 electronic state using a realistic 24-mode model Hamiltonian

1999 ◽  
Vol 110 (2) ◽  
pp. 936-946 ◽  
Author(s):  
A. Raab ◽  
G. A. Worth ◽  
H.-D. Meyer ◽  
L. S. Cederbaum
Keyword(s):  
Molecular Dynamics ◽  
Electronic State ◽  
Model Hamiltonian

Multi-Electronic-State Molecular Dynamics:  A Wave Function Approach with Applications

1996 ◽  
Vol 100 (19) ◽  
pp. 7884-7895 ◽  
Author(s):  
Todd J. Martinez ◽  
M. Ben-Nun ◽  
R. D. Levine
Keyword(s):  
Molecular Dynamics ◽  
Wave Function ◽  
Electronic State ◽  
Function Approach

Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics

2018 ◽  
Vol 20 (13) ◽  
pp. 8753-8764 ◽  
Author(s):  
Eric Michoulier ◽  
Jennifer A. Noble ◽  
Aude Simon ◽  
Joëlle Mascetti ◽  
Céline Toubin
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Electronic State ◽  
Binding Energies ◽  
Ground Electronic State ◽  
Barrier Heights ◽  
Classical Molecular Dynamics ◽  
Interstellar Ice

The present work represents a complete description of PAH–ice interaction in the ground electronic state and at low temperature, providing the binding energies and barrier heights necessary to the ongoing improvement of astrochemical models.

Evaluation of Mixed Quantum-Classical Molecular Dynamics on cis‐Azobenzene Photoisomerization

2021 ◽  
Author(s):  
Diandong Tang ◽  
Lin Shen ◽  
Wei-hai Fang
Keyword(s):  
Molecular Dynamics ◽  
Electronic State ◽  
Quantitative Prediction ◽  
Surface Hopping ◽  
Ultrafast Processes ◽  
Nonadiabatic Transitions ◽  
Classical Molecular Dynamics ◽  
Molecular Dynamics Methods

The quantitative prediction on nonadiabatic transitions between different electronic state is important to understand ultrafast processes in photochemistry. A variety of mixed quantum-classical molecular dynamics methods such as surface hopping...

A quantum-classical approach to the molecular dynamics of butatriene cation with a realistic model Hamiltonian

2008 ◽  
Vol 10 (42) ◽  
pp. 6388 ◽  
Author(s):  
Subhankar Sardar ◽  
Amit Kumar Paul ◽  
Padmabati Mondal ◽  
Biplab Sarkar ◽  
Satrajit Adhikari
Keyword(s):  
Molecular Dynamics ◽  
Realistic Model ◽  
Classical Approach ◽  
Model Hamiltonian

Control of the adiabatic electronic state in ab initio molecular dynamics

1993 ◽  
Vol 98 (8) ◽  
pp. 6361-6368 ◽  
Author(s):  
Ettore S. Fois ◽  
James I. Penman ◽  
Paul A. Madden
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Electronic State ◽  
Ab Initio Molecular Dynamics

scholarly journals Charge Transport through Biomolecular Wires in a Solvent: Bridging Molecular Dynamics and Model Hamiltonian Approaches

2009 ◽  
Vol 102 (20) ◽  
Author(s):  
R. Gutiérrez ◽  
R. A. Caetano ◽  
B. P. Woiczikowski ◽  
T. Kubar ◽  
M. Elstner ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Charge Transport ◽  
Model Hamiltonian

Dissociation mechanism from highly charged bromophenol: ab initio molecular dynamics simulations

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Satoshi Ohmura ◽  
Kiyonobu Nagaya ◽  
Fuyuki Shimojo ◽  
Makoto Yao
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Electronic State ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Electronic Temperature ◽  
Multi Stage ◽  
Dissociation Mechanisms ◽  
Dynamics Simulations

AbstractDissociation mechanisms are studied by ab initio molecular dynamics simulations based on density functional theory for the highly charged bromophenol (C6H4OHBr)n+ (n ≤ 10) in the ground electronic state and in an electronic state which has a high electronic temperature Te characterized by Fermi–Dirac distribution. In the case of the ground state, the dissociation occurs through a sequential multi-stage process. At times shorter than 20 fs after the molecule is charged, hydrogens are dissociated from the molecule and, subsequently, the carbon ring breaks at about 150 fs In the case of an electronic state with high Te, the mechanism changes from a sequential dissociation process to a simultaneous process occurring at Te > 5 eV. To estimate the charge transfer time in a molecular bromide parent ion with +6 charge, which is generated through Auger cascades, we also performed nonadiabatic quantum-mechanical molecular dynamics (NAQMD) simulations that include the effects of nonadiabatic electronic transition with a surface-hopping approach.

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