An exploration of the ozone dimer potential energy surface

Luis Miguel Azofra, Ibon Alkorta, Steve Scheiner
2014 Journal of Chemical Physics  
Articles you may be interested in New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range Theoretical studies of the N2O van der Waals dimer: Ab initio potential energy surface, intermolecular vibrations and rotational transition frequencies The (O 3 ) 2 dimer potential energy surface is thoroughly explored at the ab initio CCSD(T) computational level. Five minima are characterized with binding energies
more » ... inding energies between 0.35 and 2.24 kcal/mol. The most stable may be characterized as slipped parallel, with the two O 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 −1 . In addition to the five minima, 11 higher-order stationary points are identified.
doi:10.1063/1.4884962 pmid:24985642 fatcat:sbmtdgz6afdrjdouxzxvjidj4e