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AN AB INITIO POTENTIAL ENERGY SURFACE AND RO-VIBRATIONAL CALCULATIONS FOR $(HCl)_{2}$

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/18295

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Title: AN AB INITIO POTENTIAL ENERGY SURFACE AND RO-VIBRATIONAL CALCULATIONS FOR $(HCl)_{2}$
Creators: Epa, V. C.; Bunker, P. R.; Karpfen, A.; Lischka, H.; Kofranek, M.
Issue Date: 1990
Abstract: An ab initio global potential energy surface has been computed for the dimer $(HCl)_{2}$ within the associated coupled pair functional (ACPF) framework using an extended polarized basis set. These 1058 points covering an energy range of up to $40000 cm^{-1}$ above the equilibrium have been fitted to a 6D analytical model containing 32 adjustable parameters with a weighted standard deviation of $23.5 cm^{-1}$. The global minimum energy path, which is significantly different from that for $(HF)_{2}$, and the stationary point geometries and barrier heights have been determined. With this ab intio model, rotational-vibrational calculations, including those using an one-dimensional semi-rigid bender hamiltonial have been performed
URI: http://hdl.handle.net/1811/18295
Other Identifiers: 1990-TE-2
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