THE VIBRATIONAL OPTICAL ACTIVITY OF TRANS-1,2-DIDEUTERIOCYCLOPROPANE

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1984

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Ohio State University

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Calculations of the vibrational rotational strengths of trans-1,2-dideuteriocyclopropane have been carried out using the ab initio formalism described in the previous paper. This molecule has been used as a model system to develop and test computational aspects of the formalism. Electronic Born-Oppenheimer wave functions along nuclear displacement coordinates are required, as are electronic wave-functions for the molecule in the presence of a magnetic field at the equilibrium geometry. These functions are taken to be SCF-MO functions, calculated using a modified version of the Gaussian 80 program of Pople and coworkers with a 4-31G basis. Vibrational coordinates are obtained both from the empirical force field of Levin and $Pearce^{1}$ and the ab initio force field of Blom and $Altona^{2}$. The results of the ab initio formalism are compared with those obtained from a fixed partial charge model calculation. Sensitivity of the calculated vibrational rotational strengths to changes in force field and to changes in equilibrium geometry will also be examined.

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$^{1}$ I.W. Levin and R.A.R. Pearce, J. Chem. Phys. 69, 2195 (1978). $^{2}$ C.E. Blom and C. Altona, Molec. Phys. 31, 1377 (1976). $^{\ast}$ Permanent address of Lowe: Department of Chemistry, Boston University, Boston, Mass. 02215.ss
Author Institution: Department of Chemistry, University of Southern California

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