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Issue 18, 2011
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High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

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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.

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

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Article information


Submitted
30 Nov 2010
Accepted
17 Jan 2011
First published
11 Mar 2011

Phys. Chem. Chem. Phys., 2011,13, 8094-8111
Article type
Perspective

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

J. M. Bowman, G. Czakó and B. Fu, Phys. Chem. Chem. Phys., 2011, 13, 8094
DOI: 10.1039/C0CP02722G

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