Intermolecular interaction energies from minimal-basis SCF calculations. Interactions pertinent to formaldehyde hydration

Gerald M. Maggiora, Ian H. Williams

Research output: Contribution to journalArticle

Abstract

The counterpoise method, for elimination of the basis-set superposition error in minimal-basis SCF MO calculations of intermolecular interactions, is extended to the general case involving geometrical distortion. Dispersion energies are estimated, using a modified London formula, as a sum of bond-bond terms involving bond polarisabilities and bond ionisation potentials taken from photoelectron spectral data. These methods are applied to the interactions of water and formaldehyde neutral molecules and to ion-molecule interactions of the hydroxide anion with formaldehyde and of water with protonated formaldehyde.

Original languageEnglish
Pages (from-to)23-35
Number of pages13
JournalJournal of Molecular Structure: THEOCHEM
Volume88
Issue number1-2
DOIs
Publication statusPublished - 1 Jan 1982

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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