I. Rosales-Candelas, J. J. Soto-Bernal, Rosario González Mota, J. Vega-Durán, A. Bonilla-Petriciolet
{"title":"Attainment of the absorption spectra of polyacrylonitrile based on the AM1 semiempirical Hartree-Fock model","authors":"I. Rosales-Candelas, J. J. Soto-Bernal, Rosario González Mota, J. Vega-Durán, A. Bonilla-Petriciolet","doi":"10.1117/12.742351","DOIUrl":null,"url":null,"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.","PeriodicalId":359625,"journal":{"name":"Symposium on Optics in Industry","volume":"377 5","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2007-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Symposium on Optics in Industry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1117/12.742351","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 1
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.
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