Electronic Resource
Springer
Theoretical chemistry accounts
31 (1973), S. 63-73
ISSN:
1432-2234
Keywords:
Atomic charges
;
Dipole moments
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract A new definition of atomic charges in molecules is presented which conserves charge and dipole moment. It contains the Mulliken and Löwdin definitions as special cases of zero and first order truncations of commutator expansions. The definition allows for a systematic improvement of charges paralleling the improvement of the basis set in the LCAO approximation. We have tested the definition in thirteen selected diatomics and polyatomics in optimal minimal Slater basis set SCF calculations by means of 4G-level Gaussian expansions. The results suggest that the proposed definition is better than either Mulliken's or Löwdin's definition.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00527439
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