A computational study of the ozone dimer

Zdeněk Slanina, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

The dimer of ozone is treated ab initio by the second-order Møller-Plesset perturbation approach with the 6-31G* and 6-1+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.

Original languageEnglish (US)
Pages (from-to)41-46
Number of pages6
JournalJournal of Atmospheric Chemistry
Volume16
Issue number1
DOIs
StatePublished - Jan 1 1993

Keywords

  • Atmospheric dimers
  • broadening of vibrational bands
  • computational predictions
  • ozone and its dimer
  • rotational transitions

ASJC Scopus subject areas

  • Environmental Chemistry
  • Atmospheric Science

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