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Electron correlation and Hund's rule

✍ Scribed by J. W. Warner; L. S. Bartell; S. M. Blinder

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
594 KB
Volume
18
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

It is suggested that simple electronic shielding effects induced by wave function antisymmetrization tend to govern the energy ordering of singlet and triplet terms within a two‐electron atomic configuration. This approach gives rise to the following alternating rule: For the term of greatest orbital angular momentum within a configuration, the triplet lies below the singlet. The energy ordering reverses for the term of next highest angular momentum, and continues to alternate with each change of one unit in the orbital angular momentum until the term of lowest angular momentum is reached. In an examination of over 600 energy levels of the elements and their ions, the alternating rule reliably orders singlet–triplet energy levels in some 90% of the cases.

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## Abstract In connection with the reinterpretation of Hund's multiplicity rules for molecules, a detailed study has been made of the energy differences in the total energy and its components for the triplet and singlet Ξ ~__u__~ states of the hydrogen molecule and the analogous states of the four‐