@article{oai:kanazawa-u.repo.nii.ac.jp:00010570,
 author = {遠藤, 一央 and 井田, 朋智 and Endo, Kazunaka and Ida, Tomonori and Shimada, Shingo and Ortiz, Joseph Vincent and Deguchi, Kenzo and Shimizu, Tadashi and Yamada, Kazuhiko},
 journal = {Journal of Molecular Structure},
 month = {Nov},
 note = {Valence XPS (VXPS), IR, and C13 NMR spectra of 6 polymers (PE, PS, PMMA, PET, Nylon6, PVC) have been analyzed using the model oligomers from B3LYP/6-31+G(d,p) basis calculations in GAUSSIAN 09. We simulated VXPS of the polymers by the negative of the orbital energies of the ground electronic state at the geometry-optimization of the model oligomers. The simulated VXPS spectra by B3LYP/6-31+G(d,p) basis level were compared with simulated spectra by calculations of SAOP method of ADF program. Simulated IR, and C13 NMR spectra of polymers were obtained from the other SCF calculations of B3LYP/6-31+G(d,p) basis using atomic coordinates of the model molecules at the geometry optimization, in order to gain the vibrational frequencies and nuclear magnetic shielding tensors, respectively. We have clarified the electronic states of the polymers from the good accordance of simulated VXPS, IR, and C13 NMR spectra of polymer models molecules with the experimental ones of the polymers. © 2012 Elsevier B.V.., 金沢大学ナノマテリアル研究所 / 金沢大学理工研究域数物科学系},
 pages = {20--30},
 title = {Valence XPS, IR, and C13 NMR spectral analysis of 6 polymers by quantum chemical calculations},
 volume = {1027},
 year = {2012}
}