Ferreira M. M. C., “ATOMIC POLAR TENSORS PARTITIONING AND ATOMIC CHARGES”. Ponta Delgada, Açores, Portugal, 30/08-11/9/1992: NATO-ASI (Advanced Study Institute) on Molecular Spectroscopy: Recent Experimental and Computational Advances,  ASI Programme, Lecture and Poster Abstracts. Poster.

     ATOMIC POLAR TENSORS PARTITIONING AND ATOMIC
                                                 CHARGES

                                                    Márcia M. C. Ferreira
                           Instituto de Química, Universidade Estadual de Campinas, SP, Brazil
 

            The method of the atomic polar tensors (APT), widely used in the analysis of  infrared
intensities, has been interpreted in terms  of molecular orbital calculations  by different ways of
partitioning the APT (the gradient of the dipole moment vector).
            The  partitioning corresponding  of  two tensors,  the  charge  and charge flux, are very
useful since  an atomic charge can be defined  by  the trace of  the charge tensor.  This  atomic
charge is in excellent agreement with the Mulliken corrected charge proposed by Gussoni et al.,
which reproduces the dipole moment for linear and planar molecules.
            The atomic charges for Hydrogen, Oxygen, Fluorine  and  Nitrogen atoms for  a set  of
molecules have been calculated using a 4-31G basis set.
            The obtained atomic charges show a linear relationship with  the  electronegativities  of
characteristic groups in similar molecules.
 
 
 
 
 
 
 
 
 
 
 
 
 

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             NATO-ASI MOLECULAR SPECTROSCOPY: RECENT EXPERIMENTAL AND COMPUTATIONAL ADVANCES - Ponta Delgada - 1992