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 |
巻 | 121 |
号 | 16 |
DOI | |
出版ステータス | 出版済み - 10月 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