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|Type:||Artigo de evento|
|Title:||Vibrational Intensities And Directions Of The Dipolar Derivatives Of The Trans- C2h2x2 (x=f Or Cl)|
|Author:||Da Silva J.B.P.|
|Abstract:||In-plane vibrational intensities and dipolar derivative directions of trans-C2H2X2 (X=F or Cl) were calculated from a set of systematically planned ab initio calculations. The results reveal that the directions of the δp/δQ(i)'s are practically invariant to both, the level of calculation and basis set change, in contrast to that found for the vibrational intensities. With the exception of the direction of the C-H stretching mode for trans- C2H2Cl2, all the others follow behaviors expected if simple chemical valency concepts are applied to the trans-dihaloethylenes. Thus, the directions of the stretching and bending dipolar derivatives are almost parallel and perpendicular to the chemical bonds, respectively. These directions and the experimental vibrational intensities were used to obtain the atomic polar tensors of the trans-dihaloethylenes.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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