Výsledky vyhledávání - "I. Agustín Aucar"

Absolute NMR shielding scales in methyl halides obtained from experimental and calculated nuclear spin-rotation constants

Autor: Daniel F. E. Bajac, Gustavo A. Aucar, I. Agustín Aucar

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

The nonrelativistic “Ramsey-Flygare relationship” is the most used procedure to obtain semiexperimental nuclear magnetic resonance (NMR) absolute shieldings by a correspondence between NMR shieldings () and nuclear spin-rotation constants (). One

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::17f129e3b4b36b32f4b984fd91f4577f
https://link.aps.org/doi/10.1103/PhysRevA.104.012805

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Relativistic and QED corrections to one-bond indirect nuclear spin–spin couplings in X22+ and X32+ ions (X = Zn, Cd, Hg)

Autor: Mariano T. Colombo Jofré, Karol Kozioł, I. Agustín Aucar, Konstantin Gaul, Robert Berger, Gustavo A. Aucar

Publikováno v: The Journal of Chemical Physics. 157:064103

The indirect nuclear spin-spin coupling tensor, $\mathbf J$, between mercury nuclei in Hg-containing systems can be of the order of few kHz and one of the largest measured. We conduct an analysis of the physics behind the electronic mechanisms that c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::707f1bbb48dfcc1ca0e0d15715fa2ad1
https://doi.org/10.1063/5.0095586

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Role of Spin-Dependent Terms in the Relationship among Nuclear Spin-Rotation and NMR Magnetic Shielding Tensors

Autor: Sergio S. Gomez, Claudia G. Giribet, I. Agustín Aucar, Gustavo A. Aucar

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

The broadly accepted procedure to obtain the experimental absolute scale of NMR magnetic shieldings, σ, is well-known for nonheavy atom-containing molecules. It was uncovered more than 40 years ago by the works of Ramsey and Flygare. They found a qu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd2903abee8811bd3ca35a314a123c38
https://doi.org/10.1021/acs.jpclett.6b02361

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Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules

Autor: Gustavo A. Aucar, Karol Kozioł, I. Agustín Aucar

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

We show here results of four-component calculations of NMR σ for atoms with 10 ≤ Z ≤ 86 and their ions, within the polarization propagator formalism at its random phase level of pproach, and the first estimation of QED effects and Breit interact

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::740ddc85a634a58ba22efa9e64888963
https://aip.scitation.org/doi/10.1063/1.5095476

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Recent Developments in Absolute Shielding Scales for NMR Spectroscopy

Autor: Gustavo A. Aucar, I. Agustín Aucar

The absolute value of the nuclear magnetic shielding tensor, σ, cannot be directly measured as such, though at the moment experimental devices are available to obtain them by extrapolation to zero-density limit. This is the reason why since the begi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b9376931c2b294fbf6ec18fc83ca1d5e
https://doi.org/10.1016/bs.arnmr.2018.08.001

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Theoretical study of the relativistic molecular rotational g-tensor

Autor: Martín C. Ruiz de Azúa, Sergio S. Gomez, Claudia G. Giribet, I. Agustín Aucar

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. In such formulation, the relevant terms of a molecular Hamiltonian for non-relativistic nuclei and relativistic electron

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::594e268a832a47826f23df5a907c517a
http://aip.scitation.org/doi/10.1063/1.4901422

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Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds

Autor: Martín C. Ruiz de Azúa, Sergio S. Gomez, I. Agustín Aucar, Juan I. Melo, Claudia C. Giribet

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

In the present work numerical results of the spin-rotation (SR) tensor in the series of compounds HX (X=H,F,Cl,Br,I) within relativistic 4-component expressions obtained in Ref.[J. Chem. Phys. 136, 204119 (2012)] are presented. The SR tensors of both

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d1c41096d11311f8d71a2216660a531

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Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor

Autor: Claudia G. Giribet, Martín C. Ruiz de Azúa, Sergio S. Gomez, I. Agustín Aucar

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

In this work, relativistic effects on the nuclear spin-rotation (SR) tensor originated in the electronnucleus and electron-electron Breit interactions are analysed. To this end, four-component numerical calculations were carried out in model systems

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3671935fca6ac2dd49a450c1b6ee3e97
https://doi.org/10.1063/1.4819958

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