A computational study of the ozone dimer

Z. Slanina, Ludwik Adamowicz

Research output: Chapter in Book/Report/Conference proceedingChapter

11 Citations (Scopus)

Abstract

The dimer of ozone is treated ab initio by the second-order Moller-Plesset perturbation approach with the 6-31G* and 6-31+G* basis sets (with an evaluation of the basis set superposition error and the fourth-order corrections). It is found that the minimum-energy structure exhibits Cs symmetry (with some patterns resembling the structure of the water dimer). The calculated dimerization energy varies between -13 and -1 kJ/mol. Monomer-dimer shifts in the vibrational frequencies are rather small (about 10 cm-1 or less) while the inter-molecular frequencies vary between 30 and 120 cm-1. The ozone dimer could influence some spectral observations under atmospheric conditions. -from Authors

Original languageEnglish (US)
Title of host publicationJournal of Atmospheric Chemistry
Pages41-46
Number of pages6
Volume16
Edition1
StatePublished - 1993

Fingerprint

Ozone
Dimers
ozone
symmetry
energy
perturbation
Dimerization
Vibrational spectra
Monomers
water
Water
evaluation

ASJC Scopus subject areas

  • Environmental Science(all)
  • Earth and Planetary Sciences(all)
  • Environmental Chemistry
  • Atmospheric Science

Cite this

Slanina, Z., & Adamowicz, L. (1993). A computational study of the ozone dimer. In Journal of Atmospheric Chemistry (1 ed., Vol. 16, pp. 41-46)

A computational study of the ozone dimer. / Slanina, Z.; Adamowicz, Ludwik.

Journal of Atmospheric Chemistry. Vol. 16 1. ed. 1993. p. 41-46.

Research output: Chapter in Book/Report/Conference proceedingChapter

Slanina, Z & Adamowicz, L 1993, A computational study of the ozone dimer. in Journal of Atmospheric Chemistry. 1 edn, vol. 16, pp. 41-46.
Slanina Z, Adamowicz L. A computational study of the ozone dimer. In Journal of Atmospheric Chemistry. 1 ed. Vol. 16. 1993. p. 41-46
Slanina, Z. ; Adamowicz, Ludwik. / A computational study of the ozone dimer. Journal of Atmospheric Chemistry. Vol. 16 1. ed. 1993. pp. 41-46
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