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Constructing Potential Energy Surfaces for Polyatomic Systems : Recent Progress and New Problems
Joint Authors
Corchado, J. C.
Espinosa-Garcia, J.
Monge-Palacios, M.
Source
Advances in Physical Chemistry
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-19, 19 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2011-10-09
Country of Publication
Egypt
No. of Pages
19
Main Subjects
Abstract EN
Different methods of constructing potential energy surfaces in polyatomic systems are reviewed, with the emphasis put on fitting, interpolation, and analytical (defined by functional forms) approaches, based on quantum chemistry electronic structure calculations.
The different approaches are reviewed first, followed by a comparison using the benchmark H + CH4 and the H + NH3 gas-phase hydrogen abstraction reactions.
Different kinetics and dynamics properties are analyzed for these reactions and compared with the available experimental data, which permits one to estimate the advantages and disadvantages of each method.
Finally, we analyze different problems with increasing difficulty in the potential energy construction: spin-orbit coupling, molecular size, and more complicated reactions with several maxima and minima, which test the soundness and general applicability of each method.
We conclude that, although the field of small systems, typically atom-diatom, is mature, there still remains much work to be done in the field of polyatomic systems.
American Psychological Association (APA)
Espinosa-Garcia, J.& Monge-Palacios, M.& Corchado, J. C.. 2011. Constructing Potential Energy Surfaces for Polyatomic Systems : Recent Progress and New Problems. Advances in Physical Chemistry،Vol. 2012, no. 2012, pp.1-19.
https://search.emarefa.net/detail/BIM-451038
Modern Language Association (MLA)
Espinosa-Garcia, J.…[et al.]. Constructing Potential Energy Surfaces for Polyatomic Systems : Recent Progress and New Problems. Advances in Physical Chemistry No. 2012 (2012), pp.1-19.
https://search.emarefa.net/detail/BIM-451038
American Medical Association (AMA)
Espinosa-Garcia, J.& Monge-Palacios, M.& Corchado, J. C.. Constructing Potential Energy Surfaces for Polyatomic Systems : Recent Progress and New Problems. Advances in Physical Chemistry. 2011. Vol. 2012, no. 2012, pp.1-19.
https://search.emarefa.net/detail/BIM-451038
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-451038