Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces

Evenhuis, CR; Manthe, U

Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces

Evenhuis, CR

Manthe, U

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Publication Type:: Journal Article
Citation:: Journal of Chemical Physics, 2008, 129 (2)
Issue Date:: 2008-07-21

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Field	Value	Language
dc.contributor.author	Evenhuis, CR https://orcid.org/0000-0001-9903-7716	en_US
dc.contributor.author	Manthe, U	en_US
dc.date.issued	2008-07-21	en_US
dc.identifier.citation	Journal of Chemical Physics, 2008, 129 (2)	en_US
dc.identifier.issn	0021-9606	en_US
dc.identifier.uri	http://hdl.handle.net/10453/29116
dc.description.abstract	A potential energy interpolation approach based on modified Shepard interpolation and specifically designed for calculation of vibrational states is presented. The importance of the choice of coordinates for the rate of convergence is demonstrated. Studying the vibrational states of the water molecule as a test case, a coordinate system comprised of inverse bond distances and trigonometric functions of the bond angle is found to be particularly efficient. Different sampling schemes used to locate the reference points in the modified Shepard interpolation are investigated. A final scheme is recommended, which allows the construction of potential energy surfaces to sub-wave-number accuracy. © 2008 American Institute of Physics.	en_US
dc.relation.ispartof	Journal of Chemical Physics	en_US
dc.relation.isbasedon	10.1063/1.2951988	en_US
dc.subject.classification	Chemical Physics	en_US
dc.title	Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces	en_US
dc.type	Journal Article
utslib.citation.volume	2	en_US
utslib.citation.volume	129	en_US
utslib.for	0307 Theoretical and Computational Chemistry	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	03 Chemical Sciences	en_US
utslib.for	09 Engineering	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Strength - ithree - Institute of Infection, Immunity and Innovation
utslib.copyright.status	closed_access
pubs.issue	2	en_US
pubs.publication-status	Published	en_US
pubs.volume	129	en_US

Abstract:

A potential energy interpolation approach based on modified Shepard interpolation and specifically designed for calculation of vibrational states is presented. The importance of the choice of coordinates for the rate of convergence is demonstrated. Studying the vibrational states of the water molecule as a test case, a coordinate system comprised of inverse bond distances and trigonometric functions of the bond angle is found to be particularly efficient. Different sampling schemes used to locate the reference points in the modified Shepard interpolation are investigated. A final scheme is recommended, which allows the construction of potential energy surfaces to sub-wave-number accuracy. © 2008 American Institute of Physics.

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http://hdl.handle.net/10453/29116