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Title: An exploration of the ozone dimer potential energy surface

The (O{sub 3}){sub 2} dimer potential energy surface is thoroughly explored at the ab initio CCSD(T) computational level. Five minima are characterized with binding energies between 0.35 and 2.24 kcal/mol. The most stable may be characterized as slipped parallel, with the two O{sub 3} monomers situated in parallel planes. Partitioning of the interaction energy points to dispersion and exchange as the prime contributors to the stability, with varying contributions from electrostatic energy, which is repulsive in one case. Atoms in Molecules analysis of the wavefunction presents specific O⋯O bonding interactions, whose number is related to the overall stability of each dimer. All internal vibrational frequencies are shifted to the red by dimerization, particularly the antisymmetric stretching mode whose shift is as high as 111 cm{sup −1}. In addition to the five minima, 11 higher-order stationary points are identified.
Authors:
;  [1] ;  [2]
  1. Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid (Spain)
  2. Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300 (United States)
Publication Date:
OSTI Identifier:
22311295
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; BINDING ENERGY; DIMERIZATION; DIMERS; DISPERSIONS; INTERACTIONS; MOLECULES; MONOMERS; OZONE; POTENTIAL ENERGY; STABILITY; SURFACES; WAVE FUNCTIONS