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The pure rotational spectra of AuCl and AuBr

TitleThe pure rotational spectra of AuCl and AuBr
Publication TypeJournal Article
Year of Publication2000
AuthorsEvans, CJ, Gerry, MCL
JournalJournal of Molecular Spectroscopy
Volume203
Pagination105-117
Date PublishedSep
Type of ArticleArticle
ISBN Number0022-2852
KeywordsABINITIO, AUF, BASIS-SETS, COUPLED-CLUSTER, ELECTRON-CORRELATION, FOURIER-TRANSFORM SPECTROSCOPY, GOLD CHEMISTRY, GROUND-STATES, HGCL2
Abstract

The pure rotational spect ra of AuCl and AuBr have been measured in the v = 0 and 1 (also for v = 2 for (AuCl)-Cl-35) vibrational states in the 5-22 GHz spectral region using a cavity pulsed-jet Fourier transform microwave spectrometer. The molecules were prepared by ablating Au metal in the presence of Cl-2 or Br-2 entrained in the Ar or Ne backing gas of the jet. The equilibrium internuclear distances r(e) have been determined along with estimates of the harmonic vibration frequencies and the dissociation energies. The ionic characters of the AuCl and AuBr bonds have been estimated from the halogen nuclear quadrupole-coupling constants to be i(c) similar to 38%. The gold nuclear quadrupole coupling constants change appreciably from AuF to AuCl to AuBr (including a sign change), indicating substantial differences in their electronic structures at Au; these variations could not be accounted for with a simple Townes-Dailey calculation. (C) 2000 Academic Press.

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