Nuclear electric quadrupole moment of gold from the molecular method

Santiago, Régis T.; Haiduke, Roberto Luiz Andrade

doi:10.1103/physreva.91.042516

Cited by 4 publications

(3 citation statements)

References 28 publications

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“…Currently, techniques are in development that show promise for predicting the quadrupole coupling constants of metals like gold and copper but are not currently available. 44 There has been some success reported in using ab initio methods to predict fairly accurate NQCCs of OC-AuCl 45 and of AuF complexes, 46 but these methods were more computationally complex than those were needed in this study.…”

Section: The Nuclear Quadrupole Coupling Constant Of Goldmentioning

confidence: 96%

The covalent interaction between dihydrogen and gold: A rotational spectroscopic study of H2–AuCl

Obenchain

Frank

Grubbs

et al. 2017

The Journal of Chemical Physics

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The pure rotational transitions of H-AuCl have been measured using a pulsed-jet cavity Fourier transform microwave spectrometer equipped with a laser ablation source. The structure was found to be T-shaped, with the H-H bond interacting with the gold atom. Both Cl andCl isotopologues have been measured for both ortho and para states of H. Rotational constants, quartic centrifugal distortion constants, and nuclear quadrupole coupling constants for gold and chlorine have been determined. The use of the nuclear spin-nuclear spin interaction terms D, D, and D for H were required to fit the ortho state of hydrogen, as well as a nuclear-spin rotation constant C. The values of the nuclear quadrupole coupling constant of gold are χ=-817.9929(35) MHz, χ=504.0(27) MHz, and χ=314.0(27). This is large compared to the eQq of AuCl, 9.63 312(13) MHz, which indicates a strong, covalent interaction between gold and dihydrogen.

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Section: The Nuclear Quadrupole Coupling Constant Of Goldmentioning

confidence: 96%

The covalent interaction between dihydrogen and gold: A rotational spectroscopic study of H2–AuCl

Obenchain

Frank

Grubbs

et al. 2017

The Journal of Chemical Physics

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“…[14,16] Thus, new regressions were performed including also data from these problematic molecules containing copper (CuH and CuF) and gold (AuH and AuX, X 5 F, Cl, Br, and I) and Supporting Information Tables S1 and S2 present the results. First, one can see that the regression coefficients from all functionals decrease by the addition of such diatomic systems.…”

Section: Validation Of the New Density Functional Parameterizationsmentioning

confidence: 99%

“…The geometries, NQCCs, and basis sets used are exactly the same ones as employed in the reference studies. [11,[14][15][16] The results used for evaluation of functional performance are the NQMs derived from linear regressions between experimental NQCCs and calculated EFGs along with correlation coefficients. [a] 2701.…”

Section: Validation Of the New Density Functional Parameterizationsmentioning

confidence: 99%

New density functional parameterizations to accurate calculations of electric field gradient variations among compounds

Santiago¹,

Haiduke²

2015

J Comput Chem

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This research provides a performance investigation of density functional theory and also proposes new functional parameterizations to deal with electric field gradient (EFG) calculations at nuclear positions. The entire procedure is conducted within the four-component formalism. First, we noticed that traditional hybrid and long-range corrected functionals are more efficient in the description of EFG variations for a set of elements (indium, antimony, iodine, lutetium, and hafnium) among linear molecules. Thus, we selected the PBE0, B3LYP, and CAM-B3LYP functionals and promoted a reoptimization of their parameters for a better description of these EFG changes. The PBE0q variant developed here showed an overall promising performance in a validation test conducted with potassium, iodine, copper, and gold. In general, the correlation coefficients found in linear regressions between experimental nuclear quadrupole coupling constants and calculated EFGs are improved while the systematic EFG errors also decrease as a result of this reparameterization.

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Accurate nuclear quadrupole moment of ruthenium from the molecular method

Gusmão

Santiago

Haiduke

2019

The Journal of Chemical Physics

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The nuclear electric quadrupole moment (NQM) of ruthenium was reevaluated by means of the molecular method. Therefore, four-component relativistic electronic structure calculations of the electric field gradient at the Ru nucleus in ruthenium monocarbide, which were done with the coupled cluster methodology and carefully augmented large basis sets, were combined with the respective nuclear quadrupole coupling constant from experiments. This provided a recommended NQM value of (425 ± 13) mbarn for 101Ru.

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Nuclear electric quadrupole moment of gold from the molecular method

Cited by 4 publications

References 28 publications

The covalent interaction between dihydrogen and gold: A rotational spectroscopic study of H2–AuCl

The covalent interaction between dihydrogen and gold: A rotational spectroscopic study of H2–AuCl

New density functional parameterizations to accurate calculations of electric field gradient variations among compounds

Accurate nuclear quadrupole moment of ruthenium from the molecular method

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