Please use this identifier to cite or link to this item:
Type: Artigo de periódico
Title: The Atomic Polar Tensors, Effective Charges And Vibrational Intensities Of The Chnn (n = 3, 5, 7 And 9) Molecules
Author: Ramos M.N.
Neto B.B.
Bruns R.E.
Herrera O.M.
Abstract: Experimental and theoretical polar tensors have been determined for the HC3N and DC3N molecules. The preferred experimental set of signs is in exact agreement with the signs determined by ab initio 4-31G and 9s5p1d/3s2p basis set and MNDO calculations. The sign of the dipole moment change for the CN stretching coordinate is in agreement with the one found in mythyl cyanogen but opposite to the one found for HCN. MNDO calculations on HC3N, HC5N, HC7N and HC9N indicate that both the hydrogen and nitrogen effective charges increase with increasing number of CC units. © 1986.
Rights: fechado
Identifier DOI: 10.1016/0022-2860(86)85097-9
Date Issue: 1986
Appears in Collections:Unicamp - Artigos e Outros Documentos

Files in This Item:
File SizeFormat 
2-s2.0-46149139227.pdf202 kBAdobe PDFView/Open

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.