On the dipole polarizability of the cyclic form of ozone

Authors: Xenides D.; Maroulis G.

Source: Journal of Physics B: Atomic, Molecular and Optical Physics, Volume 31, Number 23, 1998 , pp. L951-L954(1)

Publisher: Institute of Physics Publishing

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Abstract:

Accurate values for the dipole polarizability of the cyclic form of ozone have been obtained from finite-field many-body perturbation theory and coupled-cluster calculations. Our best effort yields near-Hartree - Fock values of 16.09 and for the mean value and the anisotropy of the dipole polarizability. Electron correlation increases by only a few per cent but has a stronger effect on . Our CCSD(T) values, obtained with a [9s6p5d1f] basis set, are and . Thus, the cyclic form is less polarizable than the open one which is characterized by a mean polarizability of (Maroulis G 1994 J. Chem. Phys. 101 4949).

Language: English

Document Type: Miscellaneous

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