A comparative ab initio and DFT study of polyaniline leucoemeraldine base and its oligomers.
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.
Mishra
Abhishek Kumar
AK
Department of Physics, University of Lucknow, Lucknow-226 007, India. drabhishekkmishra@yahoo.in
Tandon
Poonam
P