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Type: Artigo de periódico
Title: Similarity Transference Of Molecular Parameters. Ii. The Bond Distances, Force Constants And Polar Tensors Of Hc3n And Hc5n
Author: Herrera O.M.
Bruns R.E.
Neto B.B.
Abstract: The similarity transference procedure is extended to the calculations of the geometries and vibrational frequencies of HC3N and HC 5N. Similarity models are constructed using the experimental and STO-3G molecular orbital values of the bond distances and force constants of the HCN, C2H2, CH3CN, C4H2, CH3CCH, and C2N2 reference molecules. Simple linear regression calculations based on these similarity models and using STO-3G values of the bond distances and force constants of HC3N result in estimates of the experimental bond distances and frequencies which have root mean square errors about an order of magnitude smaller than the one for the molecular orbital values. Similarity models for the bond distances and vibrational frequencies and intensities of HC5N are also reported. © 1989 American Institute of Physics.
Rights: aberto
Identifier DOI: 
Date Issue: 1989
Appears in Collections:Unicamp - Artigos e Outros Documentos

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