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

摘要

It is demonstrated that the reaction path for a polyatomic molecule (appliedto the HCO molecule) is easily calculated via ab-initio configurationinteraction (CI) total energies. This Hamiltonian not only reproduces the CIcalculations accurately and efficiently, but also effectively corrects any CIenergies happening to erroneously converge to excited states.