Spin-free relativistic no-pair <i>ab initio</i> core model potentials and valence basis sets for the transition metal elements Sc to Hg. Part I

DOI PDF 被引用文献2件
  • Frank Rakowitz
    Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstr. 12, D-53115 Bonn, Germany
  • Christel M. Marian
    Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstr. 12, D-53115 Bonn, Germany
  • Luis Seijo
    Departamento de Quı́mica, C-XIV, Universidad Autónoma de Madrid, E-28049 Madrid, Spain
  • Ulf Wahlgren
    Fysikum, Stockholms Universitet, Box 6730, S-11385 Stockholm, Sweden

書誌事項

公開日
1999-02-22
DOI
  • 10.1063/1.478257
公開者
AIP Publishing

この論文をさがす

説明

<jats:p>Relativistic one-component ab initio core model potentials are presented for first-, second-, and third-row transition elements; corresponding valence spaces comprise the ns, (n−1)d, and (n−1)p shells. Direct relativistic effects on the valence electrons are explicitly taken into account by using one-component relativistic kinetic energy and Douglas–Kroll transformed no-pair nuclear attraction interaction operators. The Coulombic part of the atomic core–valence interaction has been fitted to the corresponding all-electron mean-field operators whereas a matrix representation has been chosen for the exchange part. While not involved in the fitting process, all-electron orbital energies and radial expectation values of the valence orbitals are very well reproduced in atomic model potential calculations. Molecular test calculations have been performed on selected transition metal oxides. Employing a [4s,4p,4d] contraction of the valence basis, excellent agreement between core model potential and all-electron no-pair results is achieved for bond distances, harmonic frequencies, and dissociation energies.</jats:p>

収録刊行物

被引用文献 (2)*注記

もっと見る

詳細情報 詳細情報について

問題の指摘

ページトップへ