## 抄録

We examined numerically the equivalence between the expectation values calculated by the four-component wave function and those calculated by the two-component wave functions generated by the infinite-order Douglas-Kroll (IODK) transformation. We showed the expectation values 〈 r^{-1} 〉 and 〈 δ (r-R) 〉 in several closed-shell atoms using the so-called picture-changed 2×2 operators at some levels of approximation. The effect of the two-electron Coulomb term was also discussed. The numerical results indicated that the accuracy of 〈 r^{-1} 〉 mainly depends on the level of the wave functions, while that of 〈 δ (r-R) 〉 is affected by the accuracy of both the wave functions and the picture-changed operators. As expected, the picture-changed operators and the IODK wave functions generate essentially equivalent expectation values in comparison with those calculated by the four-component Dirac-type method.

本文言語 | English |
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論文番号 | 164108 |

ジャーナル | Journal of Chemical Physics |

巻 | 132 |

号 | 16 |

DOI | |

出版ステータス | Published - 2010 4月 28 |

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