Abstract
For the ground state of the ozone molecule, by using the multiconfigurational self-consistent field method, we calculated the electric and magnetic properties — quadrupole moment, polarizability, tensor of magnetic susceptibility, nuclear quadrupole interaction constant, and the rotational g-factor. Qualitative agreement between the calculated parameters and experimental values was obtained. The tensors of chemical shielding in the spectrum of the nuclear magnetic resonance for the 17O isotopes have also been predicted (without allowance for the contribution made by the spin of the electrons).
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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 72, No. 6, pp. 713–716, November–December, 2005.
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Minaev, B.F., Khomenko, E.M. Calculation of properties of the ozone molecule by the multiconfigurational self-consistent field method. J Appl Spectrosc 72, 781–785 (2005). https://doi.org/10.1007/s10812-006-0002-7
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DOI: https://doi.org/10.1007/s10812-006-0002-7