Variational calculations of vibrational properties of ozone

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Abstract
A variational method is used to obtain vibrational–rotational properties for ozone from an experimental quartic force field. Band positions, average structures, matrix elements for calculating infrared intensities, and effective rotational constants are reported for 16O3 and its 18O isotopic species. Also, the degree to which the vibrational energies and properties are converged is investigated as a function of the basis set parameters and basis set size, and of the method of obtaining the Hamiltonian matrix elements. A convenient procedure for assigning the vibrational states is developed for variational vibrational wavefunction expansions.

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