dorsal/arxiv
View SchemaA simple and surprisingly accurate approach to the chemical bond obtained from dimensional scaling
| Authors | Anatoly A. Svidzinsky, Marlan O. Scully, Dudley R. Herschbach |
|---|---|
| Categories | |
| ArXiv ID | physics/0508085 |
| URL | https://arxiv.org/abs/physics/0508085 |
| DOI | 10.1103/PhysRevLett.95.080401 |
| Journal | Physical Review Letters, v. 95, 080401 (2005) |
Abstract
We present a new dimensional scaling transformation of the Schrodinger equation for the two electron bond. This yields, for the first time, a good description of the two electron bond via D-scaling. There also emerges, in the large-D limit, an intuitively appealing semiclassical picture, akin to a molecular model proposed by Niels Bohr in 1913. In this limit, the electrons are confined to specific orbits in the scaled space, yet the uncertainty principle is maintained because the scaling leaves invariant the position-momentum commutator. A first-order perturbation correction, proportional to 1/D, substantially improves the agreement with the exact ground state potential energy curve. The present treatment is very simple mathematically, yet provides a strikingly accurate description of the potential energy curves for the lowest singlet, triplet and excited states of H_2. We find the modified D-scaling method also gives good results for other molecules. It can be combined advantageously with Hartree-Fock and other conventional methods.
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"abstract": "We present a new dimensional scaling transformation of the Schrodinger\nequation for the two electron bond. This yields, for the first time, a good\ndescription of the two electron bond via D-scaling. There also emerges, in the\nlarge-D limit, an intuitively appealing semiclassical picture, akin to a\nmolecular model proposed by Niels Bohr in 1913. In this limit, the electrons\nare confined to specific orbits in the scaled space, yet the uncertainty\nprinciple is maintained because the scaling leaves invariant the\nposition-momentum commutator. A first-order perturbation correction,\nproportional to 1/D, substantially improves the agreement with the exact ground\nstate potential energy curve. The present treatment is very simple\nmathematically, yet provides a strikingly accurate description of the potential\nenergy curves for the lowest singlet, triplet and excited states of H_2. We\nfind the modified D-scaling method also gives good results for other molecules.\nIt can be combined advantageously with Hartree-Fock and other conventional\nmethods.",
"arxiv_id": "physics/0508085",
"authors": [
"Anatoly A. Svidzinsky",
"Marlan O. Scully",
"Dudley R. Herschbach"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus"
],
"doi": "10.1103/PhysRevLett.95.080401",
"journal_ref": "Physical Review Letters, v. 95, 080401 (2005)",
"title": "A simple and surprisingly accurate approach to the chemical bond obtained from dimensional scaling",
"url": "https://arxiv.org/abs/physics/0508085"
},
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