Local spins: An alternative treatment for single determinant wave functions

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

The standard formula for the expectation value 〈 over(S, ̂)2 〉 of the total spin operator for single determinant wave functions is transformed to a form in which it appears a physically reasonable sum of atomic and diatomic contributions. The result obtained is much similar to that of previous treatments of local spins, but is free from their difficulty: it does not assign any spins to the atoms in molecules treated by the closed shell RHF method.

Original languageEnglish
Pages (from-to)357-359
Number of pages3
JournalChemical Physics Letters
Volume440
Issue number4-6
DOIs
Publication statusPublished - Jun 8 2007

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Wave functions
determinants
Mathematical operators
wave functions
Atoms
Molecules
operators
atoms
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

Local spins : An alternative treatment for single determinant wave functions. / Mayer, I.

In: Chemical Physics Letters, Vol. 440, No. 4-6, 08.06.2007, p. 357-359.

Research output: Contribution to journalArticle

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