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Looking at atomic orbitals through fourier and wavelet transforms (1993)

Fischer, Patrick ; Defranceschi, Mireille

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 45 (1993), S. 619-636

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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: Solutions of Hartree-Fock equations expressed as Gaussian functions are studied in various spaces: position, momentum, and position-momentum spaces. The use of the wavelet transform allows one to visualize position and momentum characteristics of atomic orbitals on the same drawing. A complementary viewpoint is then obtained on top of usual position and momentum representations. Applications to Gaussian “atomic” orbitals modeled as one-dimensional functions are performed. © 1993 John Wiley & Sons, Inc.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560450612

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