Integrated spatial electron populations in molecules: The electron projection function.

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.

authors

Streitwieser A,Collins JB,McKelvey JM,Grier D,Sender J,Toczko AG

doi

10.1073/pnas.76.6.2499

subject

Has Abstract

pub_date

1979-06-01 00:00:00

pages

2499-502

issue

6

eissn

0027-8424

issn

1091-6490

journal_volume

76

pub_type

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