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Unambiguous electron population analysis from the electron density observable? (Comunicazione a convegno)
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- Unambiguous electron population analysis from the electron density observable? (Comunicazione a convegno) (literal)
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- 2006-01-01T00:00:00+01:00 (literal)
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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
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- Gatti C., Lasi D. (literal)
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- ECDM-IV, abstracts, C2, page 25.
Conferenza orale (25') tenuta da Carlo Gatti (literal)
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- 30 invited lecture, delivered by Gatti, C. (literal)
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- 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.
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