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Type: Artigo de periódico
Title: Ab-initio Atomic Charges From Atomic Polar Tensors
Author: Ferreira M.M.C.
Abstract: The dipole moment derivatives with respect to the cartesian coordinates are explained in terms of charge and charge flux tensors, which are calculated for the hydrogen and fluorine atoms for a series of molecules. The 4-31G basis set is used in these calculations. An atomic charge is derived from the charge tensor which is within a narrower range of values than Mulliken's net atomic charge and in excellent agreement with the Mulliken's corrected charge for the H2O and CH3OH molecules. © 1992.
Rights: fechado
Identifier DOI: 10.1016/0022-2860(92)80070-X
Date Issue: 1992
Appears in Collections:Unicamp - Artigos e Outros Documentos

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