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Interpolation of multidimensional diabatic potential energy matrices

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Godsi, Oded; Evenhuis, Christian R.; Collins, Michael A.

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A method for constructing diabatic potential energy matrices by interpolation of ab initio quantum chemistry data is described and tested. This approach is applicable to any number of interacting electronic states, and relies on a formalism and a computational procedure that are more general than those presented previously for the case of two electronic states. The method is tested against an analytic model for three interacting electronic states of NH₃⁺.

dc.contributor.authorGodsi, Oded
dc.contributor.authorEvenhuis, Christian R.
dc.contributor.authorCollins, Michael A.
dc.date.accessioned2015-11-25T00:47:25Z
dc.date.available2015-11-25T00:47:25Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/16728
dc.description.abstractA method for constructing diabatic potential energy matrices by interpolation of ab initio quantum chemistry data is described and tested. This approach is applicable to any number of interacting electronic states, and relies on a formalism and a computational procedure that are more general than those presented previously for the case of two electronic states. The method is tested against an analytic model for three interacting electronic states of NH₃⁺.
dc.publisherAmerican Institute of Physics (AIP)
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 25/11/15). Copyright 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.2338912
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Computational methods; Electronic properties; Interpolation; Mathematical models; Quantum theory; Electronic states; Potential energy matrices; Quantum chemistry; Potential energy
dc.titleInterpolation of multidimensional diabatic potential energy matrices
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume125
dc.date.issued2006-09-11
local.identifier.absfor030703
local.identifier.ariespublicationu4217927xPUB3
local.publisher.urlhttps://www.aip.org/
local.type.statusSubmitted Version
local.contributor.affiliationGodsi, Oded, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationEvenhuis, Christian, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationCollins, Michael, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.bibliographicCitation.issue10
local.bibliographicCitation.startpage104105
local.bibliographicCitation.lastpage18
local.identifier.doi10.1063/1.2338912
dc.date.updated2015-12-08T02:46:08Z
local.identifier.scopusID2-s2.0-33748701069
CollectionsANU Research Publications

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