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The density amplitude ρ½ and the potential which generates it (1987)

March, N. H.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 8 (1987), S. 375-379

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: The square root of the density ρ½ satisfies a Schrödinger equation with an effective local potential V(r). The form of this potential is obtained for (a) the ground state of the Be atom, (b) neutral atoms in the limit of very large atomic number from the statistical theory, and (c) almost spherical molecules XH4, again in the limit of many electrons. Some comments are made on the possibility of relativistic generalization of this method.

Additional Material: 1 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540080414

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