The use of the mulliken approximation in bond-bond pair potentials describing rotational barriers

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Possible sources of the error compensation effect of the Mulliken approximation for localized bond orbital overlap densities are discussed in terms of Ruedenberg's expansion. The Mulliken approximation has been applied previously for one- and two-electron integrals to simplify bond-bond pair potentials which describe barriers to internal rotation around single bonds.

Original languageEnglish
Pages (from-to)386-388
Number of pages3
JournalChemical Physics Letters
Volume117
Issue number4
DOIs
Publication statusPublished - Jun 21 1985

Fingerprint

Error compensation
Electrons
approximation
electrons
orbitals
expansion
single bond

ASJC Scopus subject areas

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

Cite this

The use of the mulliken approximation in bond-bond pair potentials describing rotational barriers. / Surján, P.

In: Chemical Physics Letters, Vol. 117, No. 4, 21.06.1985, p. 386-388.

Research output: Contribution to journalArticle

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