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physics.chem-ph2004

Description of the Chemical Reaction Path in the HCO Molecule: A Combined Configuration Interaction and Tight-Binding Approach

N. C. Bacalis, A. Metropoulos, D. A. Papaconstantopoulos

It is demonstrated that the reaction path for a polyatomic molecule (applied to the HCO molecule) is easily calculated via ab-initio configuration interaction (CI) total energies.…