Classical dynamics of chemical reactions in a quantum spirit
L Bonnet - International Reviews in Physical Chemistry, 2013 - Taylor & Francis
Molecular beam experiments provide fascinating data on how atoms move in the course of
chemical reactions. In order to theoretically reproduce these data at relatively low …
chemical reactions. In order to theoretically reproduce these data at relatively low …
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
There has been great progress in the development of potential energy surfaces (PESs) for
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …
Photodissociation dynamics of phenol: Multistate trajectory simulations including tunneling
We report multistate trajectory simulations, including coherence, decoherence, and
multidimensional tunneling, of phenol photodissociation dynamics. The calculations are …
multidimensional tunneling, of phenol photodissociation dynamics. The calculations are …
Dynamics in reactions on metal surfaces: A theoretical perspective
Recent advances in theoretical characterization of reaction dynamics on metal surfaces are
reviewed. It is shown that the widely available density functional theory of metals and their …
reviewed. It is shown that the widely available density functional theory of metals and their …
From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions
We survey the recent advances in theoretical understanding of quantum state resolved
dynamics, using the title reactions as examples. It is shown that the progress was made …
dynamics, using the title reactions as examples. It is shown that the progress was made …
Reaction dynamics of methane with F, O, Cl, and Br on ab initio potential energy surfaces
The bimolecular hydrogen abstraction reactions of methane with atoms have become
benchmark systems to test and extend our knowledge of polyatomic chemical reactivity. We …
benchmark systems to test and extend our knowledge of polyatomic chemical reactivity. We …
The CN (X 2Σ+)+ C2H6 reaction: Dynamics study based on an analytical full-dimensional potential energy surface
J Espinosa-Garcia, C Rangel - The Journal of Chemical Physics, 2023 - pubs.aip.org
The hydrogen abstraction reaction of the cyano radical with molecules of ethane presents
some interesting points in the chemistry from ultra-cold to combustion environments …
some interesting points in the chemistry from ultra-cold to combustion environments …
First-principles mode-specific reaction dynamics
Controlling the outcome of chemical reactions by exciting specific vibrational and/or
rotational modes of the reactants is one of the major goals of modern reaction dynamics …
rotational modes of the reactants is one of the major goals of modern reaction dynamics …
Origin of Thermal and Hyperthermal CO2 from CO Oxidation on Pt Surfaces: The Role of Post‐Transition‐State Dynamics, Active Sites, and Chemisorbed CO2
L Zhou, A Kandratsenka, CT Campbell… - Angewandte Chemie …, 2019 - Wiley Online Library
The post‐transition‐state dynamics in CO oxidation on Pt surfaces are investigated using
DFT‐based ab initio molecular dynamics simulations. While the initial CO2 formed on a …
DFT‐based ab initio molecular dynamics simulations. While the initial CO2 formed on a …
A practical method to avoid zero-point leak in molecular dynamics calculations: Application to the water dimer
We report the implementation of a previously suggested method to constrain a molecular
system to have mode-specific vibrational energy greater than or equal to the zero-point …
system to have mode-specific vibrational energy greater than or equal to the zero-point …