One-electron property from MCHF wavefunction

the dipole moment of ozone

Michel Dupuis, William A. Lester

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

A systematic study of electron correlation contributions to the dipole moment of ozone is presented. GVB and MCHF wavefunctions have been designed and calculated which point to the key role played by a charge transfer configuration in providing an accurate description of the charge separation in ozone. It is expected that the approach followed here could also be useful for other molecules.

Original languageEnglish
Pages (from-to)255-262
Number of pages8
JournalTheoretica Chimica Acta
Volume71
Issue number4
DOIs
Publication statusPublished - May 1987

Fingerprint

Ozone
Dipole moment
Wave functions
ozone
dipole moments
Electrons
Electron correlations
polarization (charge separation)
Charge transfer
electrons
charge transfer
Molecules
configurations
molecules

Keywords

  • Ab initio computation
  • Dipole moment
  • Ozone

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

One-electron property from MCHF wavefunction : the dipole moment of ozone. / Dupuis, Michel; Lester, William A.

In: Theoretica Chimica Acta, Vol. 71, No. 4, 05.1987, p. 255-262.

Research output: Contribution to journalArticle

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