Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers
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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.
In: Journal of Computational Chemistry, Vol. 37, No. 4, 2016, p. 395-403.Research output: Contribution to journal › Journal article › Research › peer-review
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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 - 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
C2 - 26503739
VL - 37
SP - 395
EP - 403
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 4
ER -
ID: 144969677