ISSN:
1432-2234
Schlagwort(e):
Key words: Slater-type orbitals – Overlap integrals – Spherical harmonics
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract. Using translation and rotation formulas for spherical harmonics the finite sums through the basic overlap integrals and spherical harmonics are derived for the arbitrary overlap integrals over Slater-type orbitals (STOs). The recurrence relations for the evaluation of basic overlap integrals have been established recently [Guseinov II, Mamedov BA (1999) J Mol Struct (THEOCHEM) 465:1]. By the use of the derived expressions the overlap integrals can be calculated most efficiently and accurately, especially for large quantum numbers of STOs.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/s002140000184
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