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Hund's Rule in Two-Electron Atomic Systems

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John E. Harriman

Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin–Madison, Madison, WI 53706

J. Chem. Educ., 2008, 85 (3), p 451

DOI: 10.1021/ed085p451

Publication Date (Web): March 1, 2008

Abstract

A model proposed by Rioux to explain Hund's rule is investigated. Although the largest contribution to the singlet–triplet splitting in the two-electron atomic systems is the nuclear attraction term, this arises from different optimum scale factors in the two states and that difference is driven by the electron–electron exchange term. The incorrect prediction that the singlet energy is lower for the He 1s2s states is a consequence of the fact that in the model used by Rioux the singlet-state wave function is not orthogonal to the ground-state wave function, as it must be for a variational calculation.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Pedagogy):

Misconceptions / Discrepant Events

Keywords (Subject):

Atomic Properties / Structure

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Received: August 03, 2009

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Hund's Rule in Two-Electron Atomic Systems

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Recommend & Share

Related Content

Hund's Multiplicity Rule Revisited

Ab Initio Determinations of Photoelectron Spectra Including Vibronic Features. An Upper-Level Undergraduate Physical Chemistry Laboratory

J. Chem. Educ. 1999, 76, 1578–1583

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