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High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

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High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

Auteurs : Joel M. Bowman [États-Unis] ; Gabor Czako [États-Unis] ; BINA FU [États-Unis]

Source :

PCCP. Physical chemistry chemical physics : (Print) [ 1463-9076 ] ; 2011.

RBID : Pascal:11-0290966

Descripteurs français

Pascal (Inist)
- Calcul ab initio, Surface énergie potentielle, Dynamique, Etude théorique, Energie, Article synthèse, Réaction bimoléculaire, Méthane, Photodissociation, 3115A, 3380G.

English descriptors

KwdEn :
- Ab initio calculations, Bimolecular reaction, Dynamics, Energy, Methane, Photodissociation, Potential energy surfaces, Review, Theoretical study.

Abstract

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 explicitly represent the invariance of the PES with respect to all permutations of like atoms. A review of a subset of dynamics calculations using such PESs (currently 16 such PESs exist) is then given. Bimolecular reactions of current interest to the community, namely, H + CH₄ and F + CH₄, are focused on. Unimolecular reactions are then reviewed, with a focus on the photodissociation dynamics of H₂CO and CH₃CHO, where so-called "roaming" pathways have been discovered. The challenges for electronically non-adiabatic reactions, and associated PESs, are presented with a focus on the OH^* + H₂ reaction. Finally, some thoughts on future directions and challenges are given.

Affiliations:

États-Unis

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Le document en format XML

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<term>Etude théorique</term>
<term>Energie</term>
<term>Article synthèse</term>
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<front><div type="abstract" xml:lang="en">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 explicitly represent the invariance of the PES with respect to all permutations of like atoms. A review of a subset of dynamics calculations using such PESs (currently 16 such PESs exist) is then given. Bimolecular reactions of current interest to the community, namely, H + CH<sub>4</sub>
 and F + CH<sub>4</sub>
, are focused on. Unimolecular reactions are then reviewed, with a focus on the photodissociation dynamics of H<sub>2</sub>
CO and CH<sub>3</sub>
CHO, where so-called "roaming" pathways have been discovered. The challenges for electronically non-adiabatic reactions, and associated PESs, are presented with a focus on the OH<sup>*</sup>
 + H<sub>2</sub>
 reaction. Finally, some thoughts on future directions and challenges are given.</div>
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High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

Source :

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri