Importance of intersystem crossing in the C(3P) + SiH4 reaction

2020 ◽  
Vol 22 (16) ◽  
pp. 8418-8426
Author(s):  
Mrinmoy Mandal ◽  
Prabhash Mahata ◽  
Biswajit Maiti
Keyword(s):  
Electronic State ◽  
Intersystem Crossing ◽  
Surface Hopping ◽  
Direct Dynamics

The contribution of intersystem crossing (ISC) in the C(3P) + SiH4 reaction that leads to products formation in the singlet electronic state is investigated using a direct dynamics trajectory surface hopping (TSH) method with Tully's fewest switches algorithm.

scholarly journals Highly efficient surface hopping dynamics using a linear vibronic coupling model

2019 ◽  
Vol 21 (1) ◽  
pp. 57-69 ◽  
Author(s):  
Felix Plasser ◽  
Sandra Gómez ◽  
Maximilian F. S. J. Menger ◽  
Sebastian Mai ◽  
Leticia González
Keyword(s):  
Internal Conversion ◽  
Coupling Model ◽  
Vibronic Coupling ◽  
Intersystem Crossing ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Highly Efficient ◽  
Dynamics Simulations

A highly efficient protocol for performing nonadiabatic dynamics simulations is implemented and applied to ultrafast internal conversion and intersystem crossing in various molecules.

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...

Investigation of Nonadiabatic Dynamics in Photolysis of Methyl Nitrate (CH3ONO2) by On-the-fly Surface Hopping Simulation

2021 ◽  
Author(s):  
Juanjuan Zhang ◽  
Jiawei Peng ◽  
Deping Hu ◽  
Zhenggang Lan
Keyword(s):  
Electronic State ◽  
Nonadiabatic Dynamics ◽  
Conical Intersections ◽  
Surface Hopping ◽  
Methyl Nitrate

The photolysis mechanism of methyl nitrate (CH3ONO2) was studied using the on-the-fly surface hopping dynamics at the XMS-CASPT2 level. Several critical geometries, including electronic state minima and conical intersections, were...

scholarly journals Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method

2017 ◽  
Vol 147 (18) ◽  
pp. 184109 ◽  
Author(s):  
Sebastian Mai ◽  
Felix Plasser ◽  
Mathias Pabst ◽  
Frank Neese ◽  
Andreas Köhn ◽  
...  
Keyword(s):  
Construction Method ◽  
Intersystem Crossing ◽  
Surface Hopping

scholarly journals PySurf - A Framework for Database Accelerated Direct Dynamics

2020 ◽  
Author(s):  
Shirin Faraji ◽  
Johannes Ehrmaier ◽  
Maximilian Menger
Keyword(s):  
Rapid Prototyping ◽  
Computational Chemistry ◽  
Data Science ◽  
Surface Hopping ◽  
Direct Dynamics ◽  
Development Tasks

<div><div><div><p>Here, PySurf is introduced as an innovative code framework, which is specifically designed for rapid prototyping and development tasks for data-science applications in computational chemistry. To illustrate the potential of the framework, a code for nonadiabatic surface-hopping simulations based on the Landau-Zener algorithm is presented here. The results reveal the degree of sophistication, which can be achieved by the database accelerated energy-only surface-hopping simulations being competitive to commonly used semi-classical approaches.</p></div></div></div>

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