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Extended Mulliken electron population analysis (1990)

Huzinaga, S. ; Sakai, Y. ; Miyoshi, E. ; [et al.]

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

The Journal of Chemical Physics 93 (1990), S. 3319-3325

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The Mulliken electron population analysis has been a standard feature of computer output from the quantum mechanical molecular calculation. An extension of the original analysis is proposed here. It produces a point-charge model of a molecule that retains the same electric dipole moment as calculated with the molecular wave function. The analysis offers visually more interesting information than the original Mulliken analysis. The extension can be made easily by extracting and printing out some additional numerical data usually once computed but discarded after being processed in molecular calculations.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.458812

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