Relativistic calculation of nuclear magnetic shieldings of xenon difluoride

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

Research output: Contribution to journalArticlepeer-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 languageEnglish
Article number116101
JournalJournal of Chemical Physics
Volume124
Issue number11
DOIs
Publication statusPublished - 2006 Mar 31
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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