Abstract
A general method for generating atom3ātom potentials, which reproduce ab initio potential curves for some geometrical rearrangements, is presented. Pairwise potentials are derived from reliable large scale complete active space multi-configuration self-consistent field (CASSCF) calculations. The reaction of carbon monoxide with a plantinum atom has been selected as a test case. The interaction energies calculated from these atom—atom potentials are compared with our ab initio CASSCF calculations including many-body effects.
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