A parameterized compound-model chemistry for morphing the intermolecular potential of OC–HCl
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An alternative approach to morphing the potential energy surfaces of non-covalent interactions is introduced in which morphed potentials are generated as linear combinations of ab initio potentials computed at different levels of theory. The parameterized compound-model chemistry approach, developed here, does not require scaling, shifting and dilation transformations used in previous morphing studies. This new morphing approach is applied to OC-HCl and found to be of similar accuracy as the previous morphing method. Also, consideration is given to the additional possibility that this new approach may lead to transferable empirical parameters. © 2008.
author list (cited authors)
Rivera-Rivera, L. A., Lucchese, R. R., & Bevan, J. W
complete list of authors
Rivera-Rivera, Luis A||Lucchese, Robert R||Bevan, John W