Isotopic relations for tetrahedral and octahedral molecules

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TitreIsotopic relations for tetrahedral and octahedral molecules
Type de publicationJournal Article
Year of Publication2020
AuteursLoete M., Richard C., Boudon V
JournalJOURNAL OF MOLECULAR STRUCTURE
Volume1206
Pagination127729
Date PublishedAPR 15
Type of ArticleArticle
ISSN0022-2860
Mots-clésinfrared absorption, Isotopic relations, Spherical-top molecules
Résumé

The study and analysis of heavy spherical-top molecules is often not straightforward. The presence of hot bands and of many isotopologues can lead to a high line congestion very difficult for assignment. In this work, using a low-order model we have derived very simple isotopic relations in order to determine initial parameters of the analysis. We also show that an identical approach can be used for XY4 and XY6 molecules and all these results are illustrated by the comparison of numerical computations and experiments. (C) 2020 Elsevier B.V. All rights reserved.

DOI10.1016/j.molstruc.2020.127729