## 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 (XeF_{2}), was investigated. One linear molecule of XeF_{2} 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 10^{3}.

本文言語 | English |
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論文番号 | 116101 |

ジャーナル | Journal of Chemical Physics |

巻 | 124 |

号 | 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