RO-VIBRATIONAL EIGENSTATES OF $H_{2}CN$ VAN DER WAALS COMPLEX
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Date
1998
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Volume Title
Publisher
Ohio State University
Abstract
Ab initio calculations have been performed on the $H_{2}\ldots CN$ 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.
Description
Author Institution: Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University