Please use this identifier to cite or link to this item:
http://repositorio.unicamp.br/jspui/handle/REPOSIP/353152
Type: | Artigo |
Title: | Review of experimental GAPT and infrared atomic charges in molecules |
Author: | Richter, Wagner E. Duarte, Leonardo J. Silva, Arnaldo F. Bruns, Roy E. |
Abstract: | This review contains experimental values of polar tensors and generalized atomic polar tensor (GAPT) charges determined since the publication of the polar tensor formulism for infrared intensity interpretation in 1961. GAPT charges, also called mean dipole moment derivatives, for 167 atoms of 67 molecules are discussed and compared with infrared charges also determined completely from experimental intensities. The importance of the charge transfer and polarization dynamic contributions to the GAPT charge are emphasized as they differentiate this charge from most theoretically calculated charges. The inclusion of these dynamic contributions is shown to be necessary to provide adequate numerical descriptions of core electron ionization energy processes. These contributions are expected to be important in studies of chemical reactivity |
Subject: | Espectroscopia de infravermelho |
Country: | Brasil |
Editor: | Sociedade Brasileira de Química |
Rights: | Aberto |
Identifier DOI: | 10.5935/0103-5053.20160105 |
Address: | https://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532016000600979 |
Date Issue: | 2016 |
Appears in Collections: | IQ - Artigos e Outros Documentos |
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.