Show simple item record

dc.creatorDemaison, J.en_US
dc.creatorRudolph, H. D.en_US
dc.date.accessioned2006-06-15T20:25:39Z
dc.date.available2006-06-15T20:25:39Z
dc.date.issued2002en_US
dc.identifier2002-RJ-02en_US
dc.identifier.urihttp://hdl.handle.net/1811/20530
dc.descriptionAuthor Institution: Laboratoire PhLAM, CNRS, Universit\'{e} de Lille I, Bat. P5; Department of Chemistry, University of Ulmen_US
dc.description.abstractHighly precise rotational constants are often used in the substitution method (through Kraitchman's equations) to calculate atomic coordinates with an allegedly marvellous precision. The accuracy of Kraitchman's equations is investigated and it is found that it deteriorates when the mass of the molecule increases, the smallest coordinates being the least accurate as expected, but also coordinates larger than 0.5 {\AA} might be badly in error. This explains the discrepant results found in the literature for many large molecules. An explanation is provided in the particular case of diatomic molecules. Remedies to this problem are discussed. The mass-dependent methods seem to be a possible solution.en_US
dc.format.extent150665 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleIS THE SUBSTITUTION STRUCTURE ACCURATE?en_US
dc.typearticleen_US


Files in this item

Thumbnail

Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.

This item appears in the following Collection(s)

Show simple item record