On the Gaussian-Lobe Representation of Atomic Orbitals

Publisher Website
Google Scholar
Abstract
The reliability of angularly dependent properties calculated from wavefunctions constructed over a nonnuclear‐centered Gaussian basis has been explored by examining the spherical harmonic expansion of the Gaussian‐lobe function representation of a pz function. It is found that the component of pz in the Y10 subspace is similar to a double‐zeta function while the component in the Y30 subspace is several orders of magnitude less than the Y10 component. Expectation values for several angularly dependent operators are evaluated over the Gaussian‐lobe function representation of a pz orbital and compared with the expectation value calculated over the corresponding double‐zeta function. The small angular asymmetry in the Gaussian‐lobe function representation of the atomic pz orbitals is reflected in the similarity between the two expectation values.

This publication has 12 references indexed in Scilit: