THE MULTIPOLAR MODEL BIAS ON PRIMARY DENSITIES AS REVEALED BY THE SOURCE FUNCTION DESCRIPTOR (Abstract/Poster in atti di convegno)

Type

• Abstract/Poster in atti di convegno (Classe)
• Prodotto della ricerca (Classe)

Label

• THE MULTIPOLAR MODEL BIAS ON PRIMARY DENSITIES AS REVEALED BY THE SOURCE FUNCTION DESCRIPTOR (Abstract/Poster in atti di convegno) (literal)

Anno

• 2008-01-01T00:00:00+01:00 (literal)

Alternative label

• Lo Presti, L.; Gatti, C. (2008)
  THE MULTIPOLAR MODEL BIAS ON PRIMARY DENSITIES AS REVEALED BY THE SOURCE FUNCTION DESCRIPTOR
  in European Charge Density Meeting V, ECDM-V, Gravedona (CO), Italy
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Lo Presti, L.; Gatti, C. (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#altreInformazioni

• ECDM-V book of abstract, page 88. (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#descrizioneSinteticaDelProdotto

• The Source Function (SF), which enables one to equate the value of the electron density ?(r) at any point within a molecule to a sum of atomic contributions, is nowadays being employed by an increasing number of groups as a powerful tool to gain insight into the chemical bond,1,2,. As the SF is defined in terms of ?2?(r), one does not need to know the wavefunction to apply it and computation of the SF through the multipole model (MM) electron density obtained from X-ray structure factors appears to be straightforward. However, since the MM is known to bias the primary density, and the more so its Laplacian ?2? (r), the SF contributions should also be affected to some extent. The aim of the present work is to critically examine the results obtained by applying the SF to the MM electron density. Three test cases have been considered: exafluorocyclobutene, C4F6, carbon monoxyde, CO, and bis(pentacarbonylmanganese), Mn2(CO)10. The SF contributions at representative bond critical points (bcp's) have been evaluated from both the primary and the MM density, the latter having been computed from a set of theoretical structure factors for ideal crystals of non-interacting molecules. (literal)

Titolo

• THE MULTIPOLAR MODEL BIAS ON PRIMARY DENSITIES AS REVEALED BY THE SOURCE FUNCTION DESCRIPTOR (literal)

Prodotto di

• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)
• Institute of molecular science and technologies (ISTM) (Istituto)

Autore CNR

• CARLO EDOARDO GATTI (Persona)

Incoming links:

Prodotto

• Institute of molecular science and technologies (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR di

• CARLO EDOARDO GATTI (Persona)