dorsal/arxiv
View SchemaDescription of the Chemical Reaction Path in the HCO Molecule: A Combined Configuration Interaction and Tight-Binding Approach
| Authors | N. C. Bacalis, A. Metropoulos, D. A. Papaconstantopoulos |
|---|---|
| Categories | |
| ArXiv ID | physics/0404039 |
| URL | https://arxiv.org/abs/physics/0404039 |
Abstract
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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"date_created": "2026-03-02T18:00:49.902000Z",
"date_modified": "2026-03-02T18:00:49.902000Z",
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"record": {
"abstract": "It is demonstrated that the reaction path for a polyatomic molecule (applied\nto the HCO molecule) is easily calculated via ab-initio configuration\ninteraction (CI) total energies. This Hamiltonian not only reproduces the CI\ncalculations accurately and efficiently, but also effectively corrects any CI\nenergies happening to erroneously converge to excited states.",
"arxiv_id": "physics/0404039",
"authors": [
"N. C. Bacalis",
"A. Metropoulos",
"D. A. Papaconstantopoulos"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph"
],
"title": "Description of the Chemical Reaction Path in the HCO Molecule: A Combined Configuration Interaction and Tight-Binding Approach",
"url": "https://arxiv.org/abs/physics/0404039"
},
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