The functional of the electron density for atoms and molecules
β Scribed by Yu.A. Borisov
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 266 KB
- Volume
- 93
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
The average electron density in momentum space, viz. ( y ), where y(p) is the electron momentum density, is defined and shown to be experimentally measureable. The connection is obtained via the relation 8x'(y) =JB\*(s) d.r, where B(s) is the reciprocal form factor. The approximate relationships (p)
## Holas and March (1995) established a force-balance equation from the many-electron SchrΓΆdinger equation. Here, we propose this as a basis for the construction of a (usually approximate) differential equation for the ground-state electron density. By way of example we present the simple case of
The topological properties of the electron density and the properties of a n atom in a molecule are calculated by means of second-order Mgller-Plesset perturbation theory (MP2) and compared with the results of configuration interaction calculations (CI2) which include all single and double substitut