Spin-Orbit Configuration Interaction Using the Graphical Unitary Group Approach and Relativistic Core Potential and Spin-Orbit Operators

Satoshi Yabushita, Zhiyong Zhang, Russell M. Pitzer

研究成果: Article査読

147 被引用数 (Scopus)

抄録

Spin-orbit configuration interaction (CI) is formulated in terms of the graphical unitary group approach (GUGA) in combination with relativistic core potential and spin-orbit operators, thus providing an efficient general method for treating the electronic structure of molecules containing heavy atoms. The development of the spin-orbit matrix elements and the implementation of these methods in the COLUMBUS suite of programs are described.

本文言語English
ページ(範囲)5791-5800
ページ数10
ジャーナルJournal of Physical Chemistry A
103
29
DOI
出版ステータスPublished - 1999 7月 22
外部発表はい

ASJC Scopus subject areas

  • 物理化学および理論化学

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