A corrected valence electron approximation

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

A valence electron approximation is examined in which valence shell orbitals are orthogonalized to neglected core orbitals. It is possible to determine approximate upper and lower bounds to that binding energy which would be predicted by an analogous calculation with the same basis orbitals but with all electrons included. This should be useful in estimating molecular binding energies. The example of lithium hydride is discussed in detail. This technique is particularly appropriate for investigation of the stability of hitherto unknown rare gas compounds.

Original languageEnglish (US)
Pages (from-to)453-458
Number of pages6
JournalMolecular Physics
Volume15
Issue number5
DOIs
StatePublished - Jan 1 1968

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Binding energy
Electrons
valence
Noble Gases
orbitals
rare gas compounds
binding energy
approximation
Lithium
Hydrides
lithium hydrides
electrons
estimating

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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abstract = "A valence electron approximation is examined in which valence shell orbitals are orthogonalized to neglected core orbitals. It is possible to determine approximate upper and lower bounds to that binding energy which would be predicted by an analogous calculation with the same basis orbitals but with all electrons included. This should be useful in estimating molecular binding energies. The example of lithium hydride is discussed in detail. This technique is particularly appropriate for investigation of the stability of hitherto unknown rare gas compounds.",
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A corrected valence electron approximation. / Lesk, Arthur M.

In: Molecular Physics, Vol. 15, No. 5, 01.01.1968, p. 453-458.

Research output: Contribution to journalArticle

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