TY - JOUR
T1 - A novel molecular orbital method for the calculations of polymer systems with local aperiodic part
T2 - The combination of the elongation method with the supercell method
AU - Mitani, Masaki
AU - Aoki, Yuriko
AU - Imamura, Akira
PY - 1994
Y1 - 1994
N2 - In this paper, we propose a new theoretical approach to treat polymer systems with local aperiodic part efficiently. This approach is the combination of the elongation method with the supercell method which has been developed in our group, and we developed this approach to obtain the electronic structure of a polymer having local aperiodicity by considering the locality of the interaction between periodic and local aperiodic parts. In order to confirm the validity of this method, several model calculations were performed at the complete neglect of differential overlap (CNDO/2) level. That is, we applied this method to all-trans polyacetylene interacting with a small molecule, and to all-trans polyacetylene with partial substitution of hydrogen atoms by fluorine atoms. We compared the results obtained by this calculation with those obtained by usual crystal orbital calculation concerning total energy, computational time, and electron density distribution. The charge extension on the polymer chain under the influence of aperiodicity was also discussed.
AB - In this paper, we propose a new theoretical approach to treat polymer systems with local aperiodic part efficiently. This approach is the combination of the elongation method with the supercell method which has been developed in our group, and we developed this approach to obtain the electronic structure of a polymer having local aperiodicity by considering the locality of the interaction between periodic and local aperiodic parts. In order to confirm the validity of this method, several model calculations were performed at the complete neglect of differential overlap (CNDO/2) level. That is, we applied this method to all-trans polyacetylene interacting with a small molecule, and to all-trans polyacetylene with partial substitution of hydrogen atoms by fluorine atoms. We compared the results obtained by this calculation with those obtained by usual crystal orbital calculation concerning total energy, computational time, and electron density distribution. The charge extension on the polymer chain under the influence of aperiodicity was also discussed.
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U2 - 10.1063/1.466481
DO - 10.1063/1.466481
M3 - Article
AN - SCOPUS:0039661810
SN - 0021-9606
VL - 100
SP - 2346
EP - 2358
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
IS - 3
ER -