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, ρ( x,y,z ), over the region -∞ < y < +∞. 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.

Keywords

Projection (relational algebra)ElectronFunction (biology)PopulationElectron densityRepresentation (politics)PhysicsMoleculeChemistryMathematicsQuantum mechanicsAlgorithmBiologyEvolutionary biology

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Publication Info

Year: 1979
Type: article
Volume: 76
Issue: 6
Pages: 2499-2502
Citations: 31
Access: Closed

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APA Style

                            
                                
                                    Andrew Streitwieser, 
                                
                                    John B. Collins, 
                                
                                    John M. McKelvey
                                
                                et al.
                            
                            (1979). 
                            Integrated spatial electron populations in molecules: The electron projection function. 
                            Proceedings of the National Academy of Sciences
                            , 76
                            (6)
                            , 2499-2502.
                            https://doi.org/10.1073/pnas.76.6.2499
                        

Identifiers

DOI: 10.1073/pnas.76.6.2499