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

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

2004-04-07

arxiv.org/abs/physics/0404039v1

Physics

Chemical Physics

4 pages, 5 figures

Scientific paper

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. This Hamiltonian not only reproduces the CI
calculations accurately and efficiently, but also effectively corrects any CI
energies happening to erroneously converge to excited states.

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