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Title Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer Par.title Relativistické efekty v medzimolekulových interakciou indukovaných NMR parametrov diméru xenónu Author info Matti Hanni ... [et al.] Author Hanni Matti
Co-authors Lantto Perttu
Iliaš Miroslav 1975- (30%) UMBFP08 - Katedra chémie
Jensen Hans Jorgen Aagaard
Vaara Juha
Source document The Journal of Chemical Physics. Vol. 127, no. 16 (2007), pp. 164313-164313 [1-13]. - New York : American Institute of Physics, 2007 Keywords relativistic effects NMR parameters Language English Country United States of America systematics 54 Annotation Relativistic effects on the 129Xe nuclear magnetic resonance shielding and 131Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe2 system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method Public work category ADC No. of Archival Copy 22498 Repercussion category WODYNSKI, Artur - REPISKY, Michal - PECUL, Magdalena. A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 1, article no. 014311.
GASZOWSKI, Dawid - ILCZYSZYN, Marek. Does hydrogen bonding to xenon affect its Xe-129 NMR chemical shift? Computational study on selected Bronsted acid-xenon complexes. In Chemical physics letters. ISSN 0009-2614, 2012, vol. 538, pp. 29-34.
OLEJNICZAK, Malgorzata - BAST, Radovan - SAUE, Trond - PECUL, Magdalena. A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 136, no. 1, article no. 014108.
JANKOWSKA, Joanna - SADLEJ, Joanna. Spectroscopic parameters in noble gas molecule : HXeF and its complex with HF. In Chemical physics letters. ISSN 0009-2614, 2011, vol. 517, no. 4-6, pp. 155-161.
GARBACZ, Piotr - PISZCZATOWSKI, Konrad - JACKOWSKI, Karol et al. Weak intermolecular interactions in gas-phase nuclear magnetic resonance. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 8, article no. 084310.
STANDARA, Stanislav - KULHANEK, Petr - MAREK, Radek et al. Simulations of Xe-129 NMR chemical shift of atomic xenon dissolved in liquid benzene. In Theoretical chemistry accounts. ISSN 1432-881X, 2011, vol. 129, no. 3-5, pp. 677-684.
CUKRAS, Janusz - SADLEJ, Joanna. Theoretical predictions of the spectroscopic parameters in noble-gas molecules : HXeOH and its complex with water. In Physical chemistry chemical physics. ISSN 1463-9076, 2011, vol. 13, no. 34, pp. 15455-15467.
STEPANEK, Petr - BOUR, Petr - STRAKA, Michal. Assignment of the He@C-84 isomers in experimental NMR spectra using density functional calculations. In Chemical physics letters. ISSN 0009-2614, 2010, vol. 500, no. 1-3, pp. 54-58.
JAMESON, Cynthia J. - DE DIOS, Angel C. Theoretical and physical aspects of nuclear shielding. In Nuclear magnetic resonance. Cambridge : Royal society of chemistry, 2010. ISBN 978-1-84973-084-6, pp. 42-69.
ZACCARI, Daniel - MELO, Juan I. - RUIZ DE AZUA, Martin C. - GIRIBET, Claudia G. Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 130, no. 8, article no. 084102.
AUTSCHBACH, J. - ZHENG, S. Relativistic computations of NMR parameters from first principles : theory and applications. In Annual reports on NMR spectroscopy. San Diego : Elsevier Academic Press, 2009. ISBN 978-0-12375-058-7, pp. 1-95.
CUKRAS, Janusz - SADLEJ, Joanna. Predicted NMR properties of noble gas hydride cations RgH(+). In Chemical physics letters. ISSN 0009-2614, 2008, vol. 467, no. 1-3, pp. 18-22.
STANDARA, Stanislav - KULHANEK, Petr - MAREK, Radek - STRAKA, Michal. Xe-129 NMR chemical shift in Xe@C-60 calculated at experimental conditions : essential role of the relativity, dynamics, and explicit solvent. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 22, pp. 1890-1898.
JAMESON, Cynthia J. - DE DIOS, Angel C. - KAMIENSKATRELA, K - WOJCIK, J. Theoretical and physical aspects of nuclear shielding. In Nuclear magnetic resonance. ISSN 0305-9804, 2013, vol. 42, pp. 45-77.
de DIOS, Angel C. - JAMESON, Cynthia J. - WEBB, GA. Recent advances in nuclear shielding calculations. In Annual reports on NMR spectroscopy, vol. 77. Amsterdam : Elsevier, 2012. ISBN 978-0-12-397305-4, pp. 1-80.
MAKULSKI, Wlodzimierz. Xe-129 and Xe-131 nuclear magnetic dipole moments from gas phase NMR spectra. In Magnetic resonance in chemistry. ISSN 0749-1581, 2015, vol. 53, no. 4, pp. 273-279.
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