Unimolecular decomposition of formamide via direct chemical dynamics simulations

2018 ◽  
Vol 20 (13) ◽  
pp. 8498-8505 ◽  
Author(s):  
Anchal Gahlaut ◽  
Manikandan Paranjothy
Keyword(s):  
Chemical Dynamics ◽  
Unimolecular Decomposition ◽  
Intramolecular Rearrangements ◽  
Dynamics Simulations

Classical chemical dynamics simulations show that formamide (NH2CHO) can dissociate via multiple pathways, either by direct dissociations or via intramolecular rearrangements to different isomers followed by dissociation.

scholarly journals Perspective: chemical dynamics simulations of non-statistical reaction dynamics

2017 ◽  
Vol 375 (2092) ◽  
pp. 20160204 ◽  
Author(s):  
Xinyou Ma ◽  
William L. Hase
Keyword(s):  
Potential Energy ◽  
Intrinsic Reaction Coordinate ◽  
Chemical Dynamics ◽  
Unimolecular Decomposition ◽  
Bimolecular Reactions ◽  
Statistical Dynamics ◽  
Kinetics And Dynamics ◽  
Reaction Potential ◽  
Channel Potential ◽  
Dynamics Simulations

Non-statistical chemical dynamics are exemplified by disagreements with the transition state (TS), RRKM and phase space theories of chemical kinetics and dynamics. The intrinsic reaction coordinate (IRC) is often used for the former two theories, and non-statistical dynamics arising from non-IRC dynamics are often important. In this perspective, non-statistical dynamics are discussed for chemical reactions, with results primarily obtained from chemical dynamics simulations and to a lesser extent from experiment. The non-statistical dynamical properties discussed are: post-TS dynamics, including potential energy surface bifurcations, product energy partitioning in unimolecular dissociation and avoiding exit-channel potential energy minima; non-RRKM unimolecular decomposition; non-IRC dynamics; direct mechanisms for bimolecular reactions with pre- and/or post-reaction potential energy minima; non-TS theory barrier recrossings; and roaming dynamics. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’.

Data Reduction Through Increased Data Utilization in Chemical Dynamics Simulations

2017 ◽  
Vol 9 ◽  
pp. 57-66 ◽  
Author(s):  
Misha Ahmadian ◽  
Yu Zhuang ◽  
William L. Hase ◽  
Yong Chen
Keyword(s):  
Data Reduction ◽  
Chemical Dynamics ◽  
Data Utilization ◽  
Dynamics Simulations

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

2014 ◽  
Vol 185 (3) ◽  
pp. 1074-1080 ◽  
Author(s):  
Upakarasamy Lourderaj ◽  
Rui Sun ◽  
Swapnil C. Kohale ◽  
George L. Barnes ◽  
Wibe A. de Jong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Software Package ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Chemical Dynamics ◽  
Tight Coupling ◽  
Dynamics Simulations

scholarly journals Recombination and chemical energy accommodation coefficients from chemical dynamics simulations: O/O2 mixtures reacting over a β-cristobalite (001) surface

2011 ◽  
Vol 13 (39) ◽  
pp. 17494 ◽  
Author(s):  
Víctor Morón ◽  
Pablo Gamallo ◽  
Ludovic Martin-Gondre ◽  
Cédric Crespos ◽  
Pascal Larregaray ◽  
...  
Keyword(s):  
Chemical Energy ◽  
Chemical Dynamics ◽  
Energy Accommodation ◽  
Accommodation Coefficients ◽  
Dynamics Simulations

Chemical Dynamics Simulations on Association and Ensuing Dissociation of a Benzene–Hexafluorobenzene Molecular System

2019 ◽  
Vol 123 (24) ◽  
pp. 5019-5026 ◽  
Author(s):  
Himashree Mahanta ◽  
Daradi Baishya ◽  
Sk. Samir Ahamed ◽  
Amit K. Paul
Keyword(s):  
Molecular System ◽  
Chemical Dynamics ◽  
Dynamics Simulations
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