AB INITIO AND MODEL STUDIES OF WEAKLY BONDED CLUSTERS OF CARBON MONOXIDE
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Date
1991
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Publisher
Ohio State University
Abstract
The molecular mechanies for clusters (MMC) model constructs interaction potentials from electrical properties and parameters associated with the individual Interacting molecules. MMC parameters have now been developed for carbon monoxide, and we have carried out MMC calculations on the structures, stabilities and interconversion potentials of a number of CO-containing complexes Ab initio calculations have also been carried out on CO---HF and OC---HF using a large, multiply polarized basis with incorporation of electron correlation effects at the coupled cluster level. These calculations show the potential curve of both complexes to be extermely flat near the equilibrium separation, a feature that seems to be properly described by the MMC model.
Description
Author Institution: Department of Chemistry, Indiana University-Purctue University