COUPLING BETWEEN LOCALIZED C-H OSCILLATORS OBTAINED FROM SEMIEMPIRICAL 2-DIMENSIONAL POTENTIAL-ENERGY FUNCTIONS

This contribution presents a theoretical approach based on computation s of two electronically coupled C-H oscillators located in ortho-, met a- and para-position, respectively. The two-dimensional potential ener gy surfaces built up by chosen pair of local oscillators were calculat ed by semi-empirical quantum chemical calculations. Relevant coupling was found out in the case of ortho-positioned oscillators. The vibrati onal eigenvalues were obtained from a two-dimensional Hamilton operato r using a variational setup.