期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 113, 期 44, 页码 14629-14639出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp906799m
关键词
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Ab initio Hartree-Fock (HF) and density functional theory (DFT) calculations are being performed to investigate the geometric, vibrational, and electronic properties of the polyaniline leucoemeraldine base (PANI-LB). Vibrational spectra of PANI-LB have been analyzed using the DFT oligomer approach, and complete assignments are being reported. Lower region spectral assignments of the PANI-LB which were not being reported earlier are being done in the present work. DFT calculations with the 6-31G** basis set produce very good results of not only vibrational modes but also of energy band gap.
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