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Kl, Saenger; Sun, Chenglin

doi:10.1103/physreva.46.670

Cited by 33 publications

(14 citation statements)

References 14 publications

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“…j Values for ω e and ω e x e are unfortunately presented in ref for the first excited state of FAu. Our computed value for ω e x e , 2.25 cm -1 , is quite different from the experimental one, 1.0 cm -1 , and seems to agree instead with ω e x e for the first excited state (2.5 cm -1 ) as presented in ref . Our theoretical value agrees fairly well with other theoretical results.…”

Section: Resultssupporting

confidence: 66%

Comparative Study of Electron Correlation and Relativistic Effects in CuF, AgF, and AuF

1998

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Spectroscopic and electric properties of the series of diatomic molecules FCu, FAg, and FAu are calculated using the coupled cluster CCSD(T) method and considering relativistic effects by the no-pair one-component Douglas−Kroll−Hess approximation. The correlation and relativistic effects in the FM series (M = Cu, Ag, Au) are compared with these effects in the AlM series. Differences in the bonding character and consequently also in molecular properties in FM and AlM are primarily due to different relativistic effects in both series. Relativity destabilized all bonds in the FM series but led to the increase of bond energy in all AlM diatomics. At the same time correlation effects were similar in all FM and AlM molecules, making all bonds considerably stronger. The different influences of relativistic effects on the bond energy are interpreted in traditional terms of electronegativities of constituent atoms supplemented by the comparative analysis of correlation and relativistic effects on electric properties in both the FM and the AlM series. The polarity of FM and AlM molecules is opposite and the dipole polarizabilities in the FM series are much lower than those in the AlM series.

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Section: Resultssupporting

confidence: 66%

Comparative Study of Electron Correlation and Relativistic Effects in CuF, AgF, and AuF

1998

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“…While we originally intended to measure all four gold halides, a lack of suitable new substrates prevented any further work on AuF, beyond that done already. We note in passing, however, that the speculation of Saenger and Sun [36] that AuF ϩ might contribute to their reported AuF spectrum can be ruled out, because the computed fundamental vibrations differ largely (Table 2).…”

Section: Resultsmentioning

confidence: 78%

Experimental and theoretical studies of diatomic gold halides

Brown

Schwerdtfeger

Schröder

et al. 2002

J. Am. Soc. Mass Spectrom.

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The diatomic gold halides AuX are studied by means of Fourier-transform ion cyclotron resonance mass spectroscopy and ab initio theory at a quasi-relativistic CCSD(T) level of theory. A thermokinetic approach is used to determine the bond-dissociation energies of neutral AuCl, AuBr, and AuI as well as cationic AuI ϩ , i.e., D 0 (Au-Cl) ϭ 66 Ϯ 3 kcal/mol, D 0 (Au-Br) ϭ 50 Ϯ 5 kcal/mol, as well as the brackets 52 kcal/mol Ͻ D 0 (Au-I) Ͻ 64 kcal/mol and 54 kcal/mol Ͻ D 0 (Au ϩ -I) Ͻ 66 kcal/mol at 0 K. These values allow an evaluation of previous experimental and theoretical data concerning diatomic gold halides. (J Am Soc Mass Spectrom 2002, 13, 485-492)

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“…We note that gas-phase AuCl emits at 19 113.8 cm -1 (523.2 nm) and AuF at 17 757 cm -1 (563.2 nm) . Gas-phase AuBr and AuI have not been studied yet experimentally.…”

Section: Resultsmentioning

confidence: 92%

Theoretical Studies on the Photochemistry of the Cis-to-Trans Conversion in Dinuclear Gold Halide Bis(diphenylphosphino)ethylene Complexes

Schwerdtfeger

Bruce

1998

J. Am. Chem. Soc.

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Ab initio calculations were carried out on cis- and trans-(diphosphino)ethylene digold halide, Au2X2C2H2(PH2)2 (X = Cl, Br, I), the model compounds for dinuclear gold(I) bis(diphenylphosphino)ethylene complexes, Au2X2(dppee). The calculations reveal aurophilic interactions in the cis compound, thus stabilizing the cis complex with respect to the trans species. The aurophilic interaction, caused by an interplay between relativistic and electron correlation effects, increases with increasing softness of the ligand attached to gold. Excited-state calculations show ethylene π* contributions only for the cis compound, but not for the trans compound, thus explaining why the trans complex does not isomerize to the cis compound upon UV radiation at wavelengths greater than 220 nm. The singlet excitation can be best described as a charge-transfer transition from the halogen lone pair to the Au (5d6s6p) orbitals with strong intermixing from phosphorus (sp) orbitals. Because of symmetry reasons, these orbitals mix with the ethylene CC π* orbital for the cis compound. As a result, the aurophilic interaction causes a stabilization of the first excited singlet state. This causes a red shift in the spectrum of the cis isomers relative to the trans isomers, which increases with decreasing Au−Au bond distance. The cis compound also shows enhanced transition probabilities compared to the trans compound for the first electronic singlet excitation. Nonrelativistic calculations reveal only a weak bond between the C2H2(PH2)2 unit and Au2Cl2. The calculated Au−Au distances in Au2X2 decrease from X = F down the group to X = I. This contrasts with the increasing Au−X bond distance when going to the heavier halides and indicates an aurophilic attraction.

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Yellow emission bands produced during gold etching inO2-CF4rf g

Cited by 33 publications

References 14 publications

Comparative Study of Electron Correlation and Relativistic Effects in CuF, AgF, and AuF

Comparative Study of Electron Correlation and Relativistic Effects in CuF, AgF, and AuF

Experimental and theoretical studies of diatomic gold halides

Theoretical Studies on the Photochemistry of the Cis-to-Trans Conversion in Dinuclear Gold Halide Bis(diphenylphosphino)ethylene Complexes

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