DIRECT CALCULATION OF THE RESONANCE RAMAN SPECTRUM OF METALLOPORPHYRINS AND REPRODUCTION OF THE ANOMALOUS POLARIZATION EFFECT

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1976

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Ohio State University

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A general method is described which allows the evaluation of the resonance Raman (RR) spectrum of conjugated molecules. The A and B terms are evaluated by a direct calculation of the Franck-Condon factors and the derivatives of the electronic transition moment with respect to the vibrationa1 normal modes. The application of the method to the calculation of the RR spectrum of the $\alpha$ and $\beta$ bands of metalloporphyrins is shown to give asymmetric polarizability tensor for the $A_{2g}$ vibrations and to reproduce the inverse polarization effect $(\rho \ell =\infty)$. The simulation of the distortion of the $D_{4h}$ heme symmetry is shown to account for anomalous polarization $(3/4 < \rho \ell < \infty)$.

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Author Institution: Department of Chemistry, University of Southern California, 90007

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