Attainment of the absorption spectra of polyacrylonitrile based on the AM1 semiempirical Hartree-Fock model

I. Rosales-Candelas; J. J. Soto-Bernal; Rosario González Mota; J. T. Vega-Dúran; A. Bonilla-Petriciolet

doi:10.1117/12.742351

16 May 2007 Attainment of the absorption spectra of polyacrylonitrile based on the AM1 semiempirical Hartree-Fock model

I. Rosales-Candelas, J. J. Soto-Bernal, Rosario González Mota, J. T. Vega-Dúran, A. Bonilla-Petriciolet

Proceedings Volume 6422, Sixth Symposium Optics in Industry; 64221E (2007) https://doi.org/10.1117/12.742351
Event: Sixth Symposium Optics in Industry, 2007, Monterrey, Mexico

Abstract

This work carries out a simulation of the absorption spectra on the IR of an untinted textile fiber manufactured with polyacrylonitrile (PAN), obtained by calculating the Molecular Orbitals (MOs) and their associated energies based on the semiempirical (AM1) Hartree-Fock (HF) model and compared with the experimental results obtained from a PAN textile fiber with blue pigment by means of an IR FTIR Avatar Nicolete spectrophotometer.

Citation Download Citation

I. Rosales-Candelas, J. J. Soto-Bernal, Rosario González Mota, J. T. Vega-Dúran, and A. Bonilla-Petriciolet "Attainment of the absorption spectra of polyacrylonitrile based on the AM1 semiempirical Hartree-Fock model", Proc. SPIE 6422, Sixth Symposium Optics in Industry, 64221E (16 May 2007); https://doi.org/10.1117/12.742351

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