Accurate calculation of core-electron binding energies: Multireference perturbation treatment

Soichi Shirai, Satoru Yamamoto, Shi Aki Hyodo

研究成果: Contribution to journalReview article査読

20 被引用数 (Scopus)

抄録

The determination of core-electron binding energies (CEBE) of atoms and molecules, was described using multireference perturbation theory (MRPT) with multiconfigurational self-consistent field (MCSCF) reference functions. The orbital relaxations in a core-ionized state and electron correlation were considered in a conventional MCSCF-MRPT procedure. The target core ionized state was directly optimized as an excited state and this treatment completely prevented a variational collapse, in the MCSCF calculation. The results show that CEBE can be applied to higher angular momentum orbitals by including spin-orbit coupling.

本文言語英語
ページ(範囲)7586-7594
ページ数9
ジャーナルJournal of Chemical Physics
121
16
DOI
出版ステータス出版済み - 10 22 2004
外部発表はい

All Science Journal Classification (ASJC) codes

  • 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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