Digitale Medien
Springer
Theoretical chemistry accounts
44 (1977), S. 129-138
ISSN:
1432-2234
Schlagwort(e):
Electron density
;
Bonded atoms
;
Populations
;
Dipole moments
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom distributions each of which closely resembles the molecular density in its vicinity. Integration of the atomic deformation densities — bonded minus free atoms — defines net atomic charges and multipole moments which concisely summarize the molecular charge reorganization. They permit calculation of the external electrostatic potential and of the interaction energy between molecules or between parts of the same molecule. Sample results for several molecules indicate a high transferability of net atomic charges and moments.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00549096
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