Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/98028
Type: Artigo de periódico
Title: Ab Initio Molecular Orbital Calculations Of The Polar Tensors And Vibrational Intensities Of Hc3n
Author: Ramos M.N.
Neto B.B.
Simas A.M.
Bruns R.E.
Abstract: Results of ab initio molecular orbital calculations employing a 6-311G** basis set are reported for the atomic polar tensors and infrared fundamental intensities of the cyanoacetylene molecule. In spite of the use of this extensive basis set the calculated polar tensor and vibrational intensity values are similar to those previously obtained using a 4-31G basis. Serious discrepancies are observed between the 6-311G** and the experimental values for the carbon and nitrogen atomic polar tensor elements of the CN triple bond for distortions along the molecular axis. To improve these results, similarity modeling using the partial least squares statistical procedure is recommended. © 1988.
Editor: 
Rights: fechado
Identifier DOI: 10.1016/S0022-2860(98)80102-6
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-21844466068&partnerID=40&md5=14fb5409e8fd036e0d9b5ffea3cd447f
Date Issue: 1988
Appears in Collections:Unicamp - Artigos e Outros Documentos

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