Electronic Excited States Calculated Using Generalized Spin-Orbital Functions Including Spin-Orbit Interactions

• MATSUOKA Takayuki

  Department of Chemistry, Graduate School of Science and Engineering, Tokyo Metropolitan University

• SOMENO Shusuke

  Department of Chemistry, Graduate School of Science and Engineering, Tokyo Metropolitan University

• HADA Masahiko

  Department of Chemistry, Graduate School of Science and Engineering, Tokyo Metropolitan University

抄録

We examined an equation-of-motion coupled-cluster (EOM-CC) method, which is basically equivalent to the SAC-CI method, starting from the generalized unrestricted Hartree-Fock (GUHF) wave function incorporated with a spin-dependent relativistic Hamiltonian. Demonstrations of the present method were carried out for the spin-orbit (SO) splitting energies of ³P and ²P states of relatively light atoms (Be - Ar). Although we considered only the lowest-order (c^-2) Breit-Pauli one- and two-electron SO terms, it was found that the SO splitting energies calculated by the present method agree well with experimental ones, and are almost equivalent to those obtained by some conventional higher-order relativistic and electron-correlated methods.

収録刊行物

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 10 (1), 11-17, 2011

  日本コンピュータ化学会

キーワード

• Excited States
• Spin-orbit (SO) splitting
• Two-electron SO term
• Relativistic method
• Generalized Unrestricted Hartree-Fock (GUHF)
• Breit-Pauli
• SAC-CI
• EOM-CC

詳細情報

• CRID: 1390001205178117888
• NII論文ID: 10031135581
• NII書誌ID: AA11657986
• DOI: 10.2477/jccj.h2219
• ISSN: 13473824
• ISSN: 13471767
• NDL書誌ID: 023533164
• Web Site: http://id.ndl.go.jp/bib/023533164
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I023533164
• Web Site: http://www.jstage.jst.go.jp/article/jccj/10/1/10_H2219/_pdf
• 本文言語コード: en
• データソース種別:
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