Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Exchange-overlap densities

In our model, an essential role will be assigned to the exchange-overlap densities (Magnasco and McWeeny, 1991 Magnasco, 2007,2008,2009a) ... [Pg.18]

This section aims to illustrate the origin of the quantum mechanical exchange-overlap densities and their different behaviour in the case of the chemical bond in ground state H2 and the Pauli repulsion in He2. We choose as starting point for the 1Xg+ ground state of the systems the normalized Heitler-London (HL) wave functions (Magnasco, 2008) ... [Pg.19]

While the exchange-overlap (or interference ) density still does not give any contribution to the electron population, it is now at the origin of... [Pg.23]

The results of our model are seen to agree well with experiment, and were confirmed by ab initio calculations on the same systems (Magnasco, 2008). It was shown there that the single one-electron bond energy parameter (fi-aS) occurring in Equations (25-28) is just the model representation of the one-electron part of the exchange-overlap component of the interaction due to the exchange-overlap densities [a(r)b(r)— Sa2(r)] on A and [b(r)a(r)-Sb2(r)] on B. [Pg.36]

For describing first-order exchange-overlap effects, however, we also need the non-diagonal elements of the unperturbed electron density (in short, the exchange density), that for B being... [Pg.144]

EXCHANGE-OVERLAP DENSITIES AND THE CHEMICAL BOND so that ... [Pg.21]

The exchange-repulsion energy is approximately proportional to the overlap of the charge densities of the interacting molecules [71, 72 and 73]... [Pg.198]

See other pages where Exchange-overlap densities is mentioned: [Pg.222]    [Pg.63]    [Pg.78]    [Pg.187]    [Pg.222]    [Pg.1]    [Pg.19]    [Pg.19]    [Pg.21]    [Pg.21]    [Pg.23]    [Pg.23]    [Pg.24]    [Pg.25]    [Pg.25]    [Pg.59]    [Pg.232]    [Pg.222]    [Pg.137]    [Pg.341]    [Pg.347]    [Pg.210]    [Pg.1]    [Pg.19]    [Pg.19]    [Pg.21]    [Pg.23]    [Pg.23]    [Pg.24]    [Pg.25]    [Pg.25]    [Pg.59]    [Pg.232]    [Pg.220]    [Pg.2457]    [Pg.186]   
See also in sourсe #XX -- [ Pg.18 , Pg.21 , Pg.22 , Pg.23 , Pg.36 , Pg.59 ]

See also in sourсe #XX -- [ Pg.18 , Pg.21 , Pg.22 , Pg.23 , Pg.36 , Pg.59 ]



SEARCH



Exchange density

Exchange repulsion overlap density

Exchange-overlap Densities and the Chemical Bond

Overlap density

Overlap density exchange integral

© 2024 chempedia.info