Integrated spatial electron populations in molecules: The electron projection function

A Streitwieser; J B Collins; J M McKelvey; D Grier; J Sender; A G Toczko

doi:10.1073/pnas.76.6.2499

Integrated spatial electron populations in molecules: The electron projection function

Proc Natl Acad Sci U S A. 1979 Jun;76(6):2499-502. doi: 10.1073/pnas.76.6.2499.

Authors

A Streitwieser¹, J B Collins, J M McKelvey, D Grier, J Sender, A G Toczko

Affiliation

¹ Department of Chemistry, University of California, Berkeley, California, 94720.

Abstract

A "projection function," P(x,z), is defined as the partial integral of the molecular electron density, rho(x,y,z), over the region -infinity < y < +infinity. The projection provides a three-dimensional representation of molecular electron distributions. Chemically useful information can be discerned from graphical displays in either perspective plot or contour format. Numerical integration of the function gives the integrated spatial electron population for any region of interest. The use of the projection function and difference functions is exemplified by application to acetaldehyde.