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Atomic partitioning of two-center potentials for slater basis (1986)

Rico, Jaime Fernáandez ; Lóapez, Rafael ; Paniagua, Miguel ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 29 (1986), S. 1155-1164

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: In a previous paper we have shown that the long-range potential generated by the two-center distributions can be written as a sum of two multipolar expansions centered at the terminal atoms and defined so that the two series of multipoles be minimal. In this paper we show that both charge distributions and short-range potentials can also be separated in atomic contributions in a way consistent with the above mentioned partition of the long-range potentials.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560290514

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