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

doi:10.1021/jp9901242

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

Research output: Contribution to journal › Article › peer-review

153 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	5791-5800
Number of pages	10
Journal	Journal of Physical Chemistry A
Volume	103
Issue number	29
DOIs	https://doi.org/10.1021/jp9901242
Publication status	Published - 1999 Jul 22
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1021/jp9901242

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abstract = "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.",

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AU - Pitzer, Russell M.

PY - 1999/7/22

Y1 - 1999/7/22

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AB - 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.

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

Abstract

ASJC Scopus subject areas

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