Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho Computational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities

Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho Computational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities

<abstract language="eng">The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented. The atomic charges and dipoles from the Quantum Theory of Atoms in Molecules...

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Bibliographic Details
Main Authors: Thiago C. F. Gomes, João Viçozo da Silva Jr., Luciano N. Vidal, Pedro A. M. Vazquez, Roy E. Bruns
Format: Article
Language:English
Published: Sociedade Brasileira de Química 2008-01-01
Series:Química Nova
Subjects:
ab initio and DFT electronic structure methods
CCFDF/QTAIM and CCFDF/ChelpG absolute infrared intensities
molecular spectroscopy
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422008000700030

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http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422008000700030

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