Izlaganje sa skupa

Corrected Mulliken Charges for Small Molecules

M. N. Ramos ; Dipartimento di Chimica Industriale e Ingegneria Chimica, Politecnico di Milano
M. Gussoni ; Dipartimento di Chimica Industriale e Ingegneria Chimica, Politecnico di Milano
C. Castiglioni ; Dipartimento di Chimica Industriale e Ingegneria Chimica, Politecnico di Milano
G. Zerbi ; Dipartimento di Chimica Industriale e Ingegneria Chimica, Politecnico di Milano

Sažetak

A quantum mechanical correction is applied to the Mulliken
atomic charges in order to fit them to the calculated dipole
moment. This correction is obtained from the Charge - Charge
flux - Overlap model (CCFO) for the interpretation of infrared
intensities. Values of corrected Mulliken charges are calculated
using different basis sets for the HF, H20, NH3, CH4, LiF, LiCI
and NaCI molecules. The corrected charges are compared with
atomic charges obtained from other partitioning schemes. Our
results reveal that the corrected Mulliken charge shows an excellent numerical stability when the basis set becomes more extended. It also gives a better description of the charge separation in predominantly ionic molecules. Finally, the Mulliken charge seems to reflect more adequately intramolecular interactions when corrected as above.

Ključne riječi

Hrčak ID:

175820

URI

https://hrcak.srce.hr/175820

Datum izdavanja:

25.2.1990.

Posjeta: 499 *