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|Type:||Artigo de periódico|
|Title:||Ab-initio Atomic Charges From Atomic Polar Tensors|
|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.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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