Physics – Chemical Physics
Scientific paper
2005-08-13
Physical Review Letters, v. 95, 080401 (2005)
Physics
Chemical Physics
4 pages, 5 figures, to appear in Phys. Rev. Letters
Scientific paper
10.1103/PhysRevLett.95.080401
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.
Herschbach Dudley R.
Scully Marlan . O.
Svidzinsky Anatoly A.
No associations
LandOfFree
A simple and surprisingly accurate approach to the chemical bond obtained from dimensional scaling does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with A simple and surprisingly accurate approach to the chemical bond obtained from dimensional scaling, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A simple and surprisingly accurate approach to the chemical bond obtained from dimensional scaling will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-495465