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Simple and surprisingly accurate approach to the chemical bond obtained from dimensional scaling | | Anatoly A Svidzinsky
; Marlan O Scully
; Dudley R Herschbach
; | | Date: |
19 Aug 2005 | | Journal: | Phys Rev Lett, 95 (8), 080401 | | Abstract: | We present a new dimensional scaling transformation of the Schrödinger equation for the two electron bond. This yields, for the first time, a good description of the bond via D scaling. There also emerges, in the large-D limit, an intuitively appealing semiclassical picture, akin to a molecular model proposed by Bohr in 1913. In this limit, the electrons are confined to specific orbits in the scaled space, yet the uncertainty principle is maintained. 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 curves for the lowest singlet, triplet, and excited states of H2. 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. | | Source: | PubMed, pmid16196837 | | Services: | Forum | Review | Favorites | |
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