Unambiguous electron population analysis from the electron density observable? (Comunicazione a convegno)

Type
Label
  • Unambiguous electron population analysis from the electron density observable? (Comunicazione a convegno) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • Gatti C., Lasi D. (2006)
    Unambiguous electron population analysis from the electron density observable?
    in 4th European Charge Density Meeting, ECDM-IV, Branderburg/Havel (Germany), 26-29 january 2006
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Gatti C., Lasi D. (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#altreInformazioni
  • ECDM-IV, abstracts, C2, page 25. Conferenza orale (25') tenuta da Carlo Gatti (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note
  • 30’ invited lecture, delivered by Gatti, C. (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#descrizioneSinteticaDelProdotto
  • Of late, Bader and Gatti [1] showed that the electron density ? at any point r within a molecule may be viewed as consisting of contributions from a local source (LS) operating at all other points. When the LS is integrated over regions ? satisfying the QTAIM definition of an atom in a molecule, ?(r) may be equated to a sum of atomic contributions SF(r;?), each of which is termed as the source function (SF) from the atom ? to ?(r). Using this formalism, the electron population of an atom ? may be decomposed [2] as: N(?) = M(?,?) + ??'?? M(?,?') = Ni(?) + No(?), where the inner contribution, Ni(?), and the outer contribution, No(?), to N(?) are respectively given by Ni(?)?M(?,?)=?? SF(r,?)dr and No(?)???'?? M(?,?') =??'?? ?? SF(r, ?')dr. One can also define a shared population, S??', between each pair of atoms ?,?', as S??' = M(?,?')+M(?',?), thus obtaining a full population analysis based only on an observable. Preliminary results and numerical difficulties met in the implementation of this unambiguous population analysis are presented. [1] Bader R.F.W., Gatti C., Chem. Phys. Lett., 1998, 287, 233. [2] Gatti C., Cargnoni F., Bertini L., J. Comput. Chem., 2003, 24, 422. (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • CNR-ISTM, via Golgi 19, 20133 Milano, Italy (literal)
Titolo
  • Unambiguous electron population analysis from the electron density observable? (literal)
Abstract
  • allegato (literal)
Prodotto di
Autore CNR
Insieme di parole chiave

Incoming links:


Prodotto
Autore CNR di
Insieme di parole chiave di
data.CNR.it