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One- and two-center energy components in the atoms in molecules theory (2001)

Salvador, P. ; Duran, M. ; Mayer, I.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 115 (2001), S. 1153-1157

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The energy decomposition scheme proposed in a recent paper has been realized by performing numerical integrations. The sample calculations carried out for some simple molecules show excellent agreement with the chemical picture of molecules, indicating that such an energy decomposition analysis can be useful from the point of view of connecting quantum mechanics with the genuine chemical concepts. © 2001 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.1381407

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