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The microwave spectrum and structure of KrAgF

TitleThe microwave spectrum and structure of KrAgF
Publication TypeJournal Article
Year of Publication2002
AuthorsWalker, NR, Reynard, LM, Gerry, MCL
JournalJournal of Molecular Structure
Date PublishedJul
Type of ArticleArticle
ISBN Number0022-2860
Keywordsab initio calculation, CL, CONSTANTS, CORRELATED MOLECULAR CALCULATIONS, GAUSSIAN-BASIS SETS, HYPERFINE, KR, microwave spectrum, STABILITY, structure of KrAgF

The microwave spectrum of KrAgF has been assigned between 8-18 GHz, using a cavity pulsed-jet Fourier transform microwave spectrometer. The structure of the molecule has been calculated from the measured rotational constants of four isotopomers. Values for the Kr-Ag and Ag-F bond lengths of similar to2.594 and similar to1.957 Angstrom respectively have been determined. A small centrifugal distortion constant (similar to0.3 kHz) indicates that the molecule is comparatively rigid. The stretching frequency and dissociation energy of the Kr-Ag bond have been subjected to ab initio calculation at the MP2 level, yieling results of similar to113 cm(-1) and similar to32 kJ mol(-1) respectively. A Mulliken orbital population analysis suggests that the Kr-Ag bond is weakly covalent in nature. All parameters are found to be consistent with trends established for ArMX and KrMX species. (C) 2002 Elsevier Science B.V. All rights reserved.

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