Use of a new atomic-nucleus model is proposed for relativistic atomic and molecular calculations; the atomic nucleus has a sphere of finite size and the electric field in the sphere is assumed constant. It is shown that for the basis-set expansion method based on this model, the Slater-type function
β¦ LIBER β¦
Nuclear attraction integrals in the homogeneously charged sphere model of the atomic nucleus
β Scribed by Osamu Matsuoka
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 274 KB
- Volume
- 140
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Formulas are presented for molecular nuclear attraction integrals over Gaussian-type functions. They are not complicated, which indicates that the homogeneously charged sphere model can be adopted in molecular calculations.
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π 2 views
Following an inspiration from perimeter model calculations, a quasi-spherical model is applied for the estimation of the charge transfer (CT) integrals in the rotationally disordered hightemperature FCC phase of crystalline fullerene. Based on the LCAO representation of fullerene morbitals, the lead