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A. L. KALEDIN, M. C. HEAVEN, E. KRYACHKO AND J. BOWMAN, Cherry L. Emerson Center for Scientific Computation and Department of Chemistry Emory University, Atlanta, GA 30322.
Ab initio calculations have been performed on the H2...CN Van der Waals complex. An analytical potential, which included functions up to fourth order Legendre polynomial, was fitted to the 3D potential energy surface calculated at Gauss-Legendre quadrature points. This analytical potential will be used to solve for the bound ro-vibrational eigenstates of the Van der Waals complex in order to analyze experimentally observed rotational structure. Details of the potential energy surface and results of ro-vibrational energy level calculations will be presented.