DETERMINATION OF DIPOLE MOMENT FUNCTION FOR OZONE FROM THE OBSERVED IR ABSORPTION INTENSITIES USING VARIATIONAL VIBRATION ANALYSIS
Creators:Carney, G. D.
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Publisher:Ohio State University
With the Barbe, Secroun, and Jouve quartic potential function for ozone and the full Watson Hamiltonian for vibrational motion, accurate variational energies and wavefunctions are calculated. Matrix elements of the internal coordinates are expressed using these variational wave-functions. Nonlinear least-squares fitting of the variational IR intensities to the experimental absorption coefficients of McCaa and Shaw yielded first and second derivatives of the dipole moment function. Only when quadratic terms were kept in the dipole moment expansion could the intense absorption of the (101) band be quantitatively treated. With the quadratic dipole moment function, IR intensities are calculated for a variety of isotopic combinations. We hope that these results will be useful to chemists concerned with ozone in the atmosphere, and we note a need for calculations of the dipole moment of ozone using configuration-interaction wave-functions as a function of molecular geometry.
Author Institution: Battelle Memorial Institute
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