基于AM1半经验Hartree-Fock模型的聚丙烯腈吸收光谱的获得

Symposium on Optics in Industry Pub Date : 2007-05-16 DOI:10.1117/12.742351

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

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引用次数: 1

摘要

本文采用半经验(AM1) Hartree-Fock (HF)模型计算了未着色的聚丙烯腈(PAN)纺织纤维的分子轨道(MOs)及其相关能量，对其红外吸收光谱进行了模拟，并用阿凡达Nicolete红外光谱仪与含蓝色颜料的PAN纺织纤维的实验结果进行了比较。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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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Symposium on Optics in Industry

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