Relativistic calculation of nuclear magnetic shieldings of xenon difluoride

K. Kudo; Y. Ootani; M. Funaki; H. Fukui

doi:10.1063/1.2173999

Relativistic calculation of nuclear magnetic shieldings of xenon difluoride

K. Kudo, Y. Ootani, M. Funaki, H. Fukui

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

The application of infinite-order two-component relativistic theory of Barysz and Sadlej (IOTC)-coupled Hartree-Fock (CHF) method to the calculation of the magnetic shielding tensors of the xenon difluoride (XeF₂), was investigated. One linear molecule of XeF₂ was considered, in which the bond length is 1.9791 Å. The uncontracted Cartesian Gaussian-type basis functions were used and to reduce the linear dependence between basis functions and the gauge dependence of the shieldings, the same Gaussian exponents were used for s, p, d,. orbitals. The nonrelativistic (NR) results were obtained using the IOTC-CHF program with the larger velocity of light than the real light speed by 10³.

Original language	English
Article number	116101
Journal	Journal of Chemical Physics
Volume	124
Issue number	11
DOIs	https://doi.org/10.1063/1.2173999
Publication status	Published - 2006 Mar 31
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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abstract = "The application of infinite-order two-component relativistic theory of Barysz and Sadlej (IOTC)-coupled Hartree-Fock (CHF) method to the calculation of the magnetic shielding tensors of the xenon difluoride (XeF2), was investigated. One linear molecule of XeF2 was considered, in which the bond length is 1.9791 {\AA}. The uncontracted Cartesian Gaussian-type basis functions were used and to reduce the linear dependence between basis functions and the gauge dependence of the shieldings, the same Gaussian exponents were used for s, p, d,. orbitals. The nonrelativistic (NR) results were obtained using the IOTC-CHF program with the larger velocity of light than the real light speed by 103.",

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T1 - Relativistic calculation of nuclear magnetic shieldings of xenon difluoride

AU - Kudo, K.

AU - Ootani, Y.

AU - Funaki, M.

AU - Fukui, H.

PY - 2006/3/31

Y1 - 2006/3/31

N2 - The application of infinite-order two-component relativistic theory of Barysz and Sadlej (IOTC)-coupled Hartree-Fock (CHF) method to the calculation of the magnetic shielding tensors of the xenon difluoride (XeF2), was investigated. One linear molecule of XeF2 was considered, in which the bond length is 1.9791 Å. The uncontracted Cartesian Gaussian-type basis functions were used and to reduce the linear dependence between basis functions and the gauge dependence of the shieldings, the same Gaussian exponents were used for s, p, d,. orbitals. The nonrelativistic (NR) results were obtained using the IOTC-CHF program with the larger velocity of light than the real light speed by 103.

AB - The application of infinite-order two-component relativistic theory of Barysz and Sadlej (IOTC)-coupled Hartree-Fock (CHF) method to the calculation of the magnetic shielding tensors of the xenon difluoride (XeF2), was investigated. One linear molecule of XeF2 was considered, in which the bond length is 1.9791 Å. The uncontracted Cartesian Gaussian-type basis functions were used and to reduce the linear dependence between basis functions and the gauge dependence of the shieldings, the same Gaussian exponents were used for s, p, d,. orbitals. The nonrelativistic (NR) results were obtained using the IOTC-CHF program with the larger velocity of light than the real light speed by 103.

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