Electronic and geometrical structure of dipole-bound anions formed by polar molecules

G. L. Gutsev, L. Adamowicz

Research output: Contribution to journalArticlepeer-review

59 Scopus citations

Abstract

The electronic and geometrical structures of fourteen polar molecules, which have sufficiently large dipole moments to form dipole-bound stationary states with an extra electron, are investigated with the Hartree-Fock (HF) method and second-order Moller-Plesset (MP2) perturbation theory. The molecules considered are as follow: formaldehyde, H2CO; propanal, CH3CH2CHO; pivalaldehyde, (CH3)3CCHO; butanal, CH3-CH2CH3CHO; acetaldehyde, CH3CHO; 2-butanone, CH3CH2COCH3; trifluorobenzene, C7H5F3; cyclohexanone, C6H10O; acetone; CH3COCH3; cyclopentanone, C5H8O; cyclobutanone, C4H6O; methylacrylonitrile, CH2-CCH3CN; acrylonitrile, CH2CHCN; acetonitrile, CH3CN. The electron affinities corresponding to the formation of the dipole-bound states of the anions are calculated. For all the molecules considered, except formaldehyde, the molecules are found to be able to support dipole-bound states. Almost direct proportionality is found between the dipole moment and the electron affinity (EA) in the series.

Original languageEnglish (US)
Pages (from-to)13412-13421
Number of pages10
JournalJournal of physical chemistry
Volume99
Issue number36
DOIs
StatePublished - Jan 1 1995

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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