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Determination of Accurate Single-Center Expansions with Slater-Type Orbitals: The H3 System

✍ Scribed by Hayes, Edward F.

Book ID
121233377
Publisher
American Institute of Physics
Year
1967
Tongue
English
Weight
755 KB
Volume
47
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES

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## Abstract Formulas are derived for all Hamiltonian integrals required for molecular computations using a novel basis for single‐center expansions. The basis orbitals depend exponentially upon Ξ±(__r__ βˆ’ ρ)^2^ where __r__ and ρ are the distance from center to electron and to a variationally scaled

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The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using compu