Relativistic calculation of nuclear magnetic shieldings of xenon difluoride

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

研究成果: Article査読

8 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号116101
ジャーナルJournal of Chemical Physics
124
11
DOI
出版ステータスPublished - 2006
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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