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

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.