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Type: Artigo de periódico
Title: Transferability Of The Cis- And Trans-difluoroethylene Polar Tensors
Author: Ramos M.N.
Neto B.B.
Bruns R.E.
Abstract: Ab initio and semiempirical molecular orbital methods are used to determine the directions of the ∂p + (combining right arrow above)/∂Qi's of trans-C2H2F2. These directions and the experimental vibrational intensities are used to calculate the polar tensor of this molecule. The experimental polar tensors of cis- and trans-C2H2F2 are found to be almost identical, indicating that the electronic structures of these molecules in the ground state are practically equivalent, taking symmetry differences into account. Both ab initio 9s5p/3s2p and semiempirical MNDO calculations predict similar atomic polar tensors for these molecules. © 1985 American Chemical Society.
Rights: fechado
Identifier DOI: 
Date Issue: 1985
Appears in Collections:Unicamp - Artigos e Outros Documentos

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