Near-molecular Hartree-Fock wavefunctions for CH3O, CH3OH, and CH3OH2+

Luis M. Tel, Saul Wolfe, I. Csizmadia

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Abstract

A total of nine molecular Hartree-Fock wavefunctions have been computed for CH3O (I), CH3–OH (IIA–IId), and CH3–OH2+ (IIIa–IIId). The lowest energies obtained, in hartree atomic units, were: − 114.34285 (CH3O), − 115.01162 (CH3OH), and − 115.32787 (CH3OH2+). The two proton affinity values for the successive protonations (CH3O−→ CH3OH→ CH3OH2+) were calculated to be − 419.4 and − 198.9 kcal/mole, respectively. For CH3–OH, the barriers to rotation and to in-plane inversion were computed to be 1.44 and 32.5 kcal/mole, respectively; CH3–OH2+ showed no barrier to either rotation or inversion. Some excitation energies, dipole moments, and charge distributions have also been computed.

Original languageEnglish
Pages (from-to)4047-4060
Number of pages14
JournalThe Journal of Chemical Physics
Volume59
Issue number8
DOIs
Publication statusPublished - Oct 15 1973

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Wave functions
inversions
moment distribution
Excitation energy
Protonation
Charge distribution
Dipole moment
charge distribution
affinity
Protons
dipole moments
protons
energy
excitation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Near-molecular Hartree-Fock wavefunctions for CH3O, CH3OH, and CH3OH2+. / Tel, Luis M.; Wolfe, Saul; Csizmadia, I.

In: The Journal of Chemical Physics, Vol. 59, No. 8, 15.10.1973, p. 4047-4060.

Research output: Contribution to journalArticle

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N2 - A total of nine molecular Hartree-Fock wavefunctions have been computed for CH3O− (I), CH3–OH (IIA–IId), and CH3–OH2+ (IIIa–IIId). The lowest energies obtained, in hartree atomic units, were: − 114.34285 (CH3O−), − 115.01162 (CH3OH), and − 115.32787 (CH3OH2+). The two proton affinity values for the successive protonations (CH3O−→ CH3OH→ CH3OH2+) were calculated to be − 419.4 and − 198.9 kcal/mole, respectively. For CH3–OH, the barriers to rotation and to in-plane inversion were computed to be 1.44 and 32.5 kcal/mole, respectively; CH3–OH2+ showed no barrier to either rotation or inversion. Some excitation energies, dipole moments, and charge distributions have also been computed.

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