Looking at atomic orbitals through fourier and wavelet transforms

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.