Coupling between localized C-H oscillators obtained from semi-empirical two-dimensional potential energy functions

Abstract

This contribution presents a theoretical approach based on computations of two electronically coupled CH oscillators located in ortho-, meta- and para-position, respectively. The two-dimensional potential energy surfaces built up by chosen pair of local oscillators were calculated by semi-empirical quantum chemical calculations. Relevant coupling was found out in the case of ortho-positioned oscillators. The vibrational eigenvalues were obtained from a two-dimensional Hamilton operator using a variational setup.