title: An exploration of the ozone dimer potential energy surface.
abstract: The (O3)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 O3 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(-1). In addition to the five minima, 11 higher-order stationary points are identified.
authors.affiliation: Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid, Spain.
authors.forename: Luis Miguel
authors.initials: LM
authors.lastname: Azofra
authors.affiliation: Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid, Spain.
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.affiliation: Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300, USA.
authors.forename: Steve
authors.initials: S
authors.lastname: Scheiner
mesh_terms: D019281:Dimerization; D010126:Ozone / Q000737:chemistry*; D011108:Polymers / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics; D014732:Vibration
chemical_list: D011108:Polymers; D010126:Ozone