Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

Standard

Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers. / Jankowska, Marzena; Kupka, Teobald; Stobiński, Leszek; Faber, Rasmus; Lacerda Junior, Evanildo Gomes; Sauer, Stephan P. A.

I: Journal of Computational Chemistry, Bind 37, Nr. 4, 2016, s. 395-403.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

Harvard

Jankowska, M, Kupka, T, Stobiński, L, Faber, R, Lacerda Junior, EG & Sauer, SPA 2016, 'Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers' Journal of Computational Chemistry, bind 37, nr. 4, s. 395-403. https://doi.org/10.1002/jcc.24228

APA

Jankowska, M., Kupka, T., Stobiński, L., Faber, R., Lacerda Junior, E. G., & Sauer, S. P. A. (2016). Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers. Journal of Computational Chemistry, 37(4), 395-403. https://doi.org/10.1002/jcc.24228

Vancouver

Jankowska M, Kupka T, Stobiński L, Faber R, Lacerda Junior EG, Sauer SPA. Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers. Journal of Computational Chemistry. 2016;37(4):395-403. https://doi.org/10.1002/jcc.24228

Author

Jankowska, Marzena ; Kupka, Teobald ; Stobiński, Leszek ; Faber, Rasmus ; Lacerda Junior, Evanildo Gomes ; Sauer, Stephan P. A. / Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers. I: Journal of Computational Chemistry. 2016 ; Bind 37, Nr. 4. s. 395-403.

Bibtex

@article{10ba82b7cd584a669aa42035ba30eb0b,
title = "Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers",
abstract = "Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for non-relativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton and xenon dimers and free atoms. Relativistic corrections were calculated with the scalar and spin-orbit zeroth-order regular approximation Hamiltonian in combination with the large Slater-type basis set QZ4P as well as with the 4-component Dirac-Coulomb Hamiltonian using Dyall’s acv4z basis sets. The relativistic corrections to the nuclear magnetic shieldings and chemical shifts are combined with non-relativistic CCSD(T) calculations using the very large polarization-consistent basis sets aug-pcSseg-4 for He, Ne and Ar, aug-pcSseg-3 for Kr and the AQZP basis set for Xe. For the dimers also zero-point vibrational corrections obtained at the CCSD(T) level with the same basis sets were added. Best estimates of the dimer chemical shifts are generated from these nuclear magnetic shieldings and the relative importance of electron correlation, zero-point vibrational and relativistic corrections for the shieldings and chemical shifts is analyzed.",
keywords = "The Faculty of Science, NMR; chemical shift, Nobel gas dimers, ZORA, 4-Component Calculations, Relativistic Effects, Density functional theory, Coupled Cluster, Helium-3, Neon, Argon, Krypton, Xenon",
author = "Marzena Jankowska and Teobald Kupka and Leszek Stobiński and Rasmus Faber and {Lacerda Junior}, {Evanildo Gomes} and Sauer, {Stephan P. A.}",
year = "2016",
doi = "10.1002/jcc.24228",
language = "English",
volume = "37",
pages = "395--403",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "JohnWiley & Sons, Inc.",
number = "4",

}

RIS

TY - JOUR

T1 - Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers

AU - Jankowska, Marzena

AU - Kupka, Teobald

AU - Stobiński, Leszek

AU - Faber, Rasmus

AU - Lacerda Junior, Evanildo Gomes

AU - Sauer, Stephan P. A.

PY - 2016

Y1 - 2016

N2 - Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for non-relativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton and xenon dimers and free atoms. Relativistic corrections were calculated with the scalar and spin-orbit zeroth-order regular approximation Hamiltonian in combination with the large Slater-type basis set QZ4P as well as with the 4-component Dirac-Coulomb Hamiltonian using Dyall’s acv4z basis sets. The relativistic corrections to the nuclear magnetic shieldings and chemical shifts are combined with non-relativistic CCSD(T) calculations using the very large polarization-consistent basis sets aug-pcSseg-4 for He, Ne and Ar, aug-pcSseg-3 for Kr and the AQZP basis set for Xe. For the dimers also zero-point vibrational corrections obtained at the CCSD(T) level with the same basis sets were added. Best estimates of the dimer chemical shifts are generated from these nuclear magnetic shieldings and the relative importance of electron correlation, zero-point vibrational and relativistic corrections for the shieldings and chemical shifts is analyzed.

AB - Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for non-relativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton and xenon dimers and free atoms. Relativistic corrections were calculated with the scalar and spin-orbit zeroth-order regular approximation Hamiltonian in combination with the large Slater-type basis set QZ4P as well as with the 4-component Dirac-Coulomb Hamiltonian using Dyall’s acv4z basis sets. The relativistic corrections to the nuclear magnetic shieldings and chemical shifts are combined with non-relativistic CCSD(T) calculations using the very large polarization-consistent basis sets aug-pcSseg-4 for He, Ne and Ar, aug-pcSseg-3 for Kr and the AQZP basis set for Xe. For the dimers also zero-point vibrational corrections obtained at the CCSD(T) level with the same basis sets were added. Best estimates of the dimer chemical shifts are generated from these nuclear magnetic shieldings and the relative importance of electron correlation, zero-point vibrational and relativistic corrections for the shieldings and chemical shifts is analyzed.

KW - The Faculty of Science

KW - NMR; chemical shift

KW - Nobel gas dimers

KW - ZORA

KW - 4-Component Calculations

KW - Relativistic Effects

KW - Density functional theory

KW - Coupled Cluster

KW - Helium-3

KW - Neon

KW - Argon

KW - Krypton

KW - Xenon

U2 - 10.1002/jcc.24228

DO - 10.1002/jcc.24228

M3 - Journal article

VL - 37

SP - 395

EP - 403

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 4

ER -

ID: 144969677