Выдержка
Within the framework of MDDP the calculations of IR spectra have been performed for the initial polyethylene terephthalate (PET) and its state with the cation which satisfactorily describing experimental data. The calculations were made using the MDDP (modified neglect of diatomic differential overlap), implemented in the program MOPAC 2012. A feature of the method is that the overlap integrals are replaced by the δ-function, single-site Coulomb and exchange integrals are calculated by atomic parameters Slater-Condon. In recent years the studies of the structure and physico-chemical properties of polyethylene terephthalate and composites made on it basis have got the intensive development. Comparison of calculations with experimental data gives their satisfactory agreement.
| Язык оригинала | Английский |
|---|---|
| Номер статьи | 012038 |
| Журнал | IOP Conference Series: Materials Science and Engineering |
| Том | 110 |
| Номер выпуска | 1 |
| DOI | |
| Состояние | Опубликовано - 23 фев 2016 |
| Опубликовано для внешнего пользования | Да |
| Событие | 11th International Scientific Conference on Radiation-Thermal Effects and Processes in Inorganic Materials 2015, RTEP 2015 - Tomsk, Российская Федерация Продолжительность: 31 авг 2015 → 10 сен 2015 |
Отпечаток
ASJC Scopus subject areas
- Materials Science(all)
- Engineering(all)
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Computer simulation and study of the IR spectra of irradiated polymer materials. / Gabdrakipov, V. Z.; Kupchishin, A. I.; Kupchishin, A. I.; Tlebaev, K. B.; Gyngazov, V. A.
В: IOP Conference Series: Materials Science and Engineering, Том 110, № 1, 012038, 23.02.2016.Результат исследований: Материалы для журнала
}
TY - JOUR
T1 - Computer simulation and study of the IR spectra of irradiated polymer materials
AU - Gabdrakipov, V. Z.
AU - Kupchishin, A. I.
AU - Kupchishin, A. I.
AU - Tlebaev, K. B.
AU - Gyngazov, V. A.
PY - 2016/2/23
Y1 - 2016/2/23
N2 - Within the framework of MDDP the calculations of IR spectra have been performed for the initial polyethylene terephthalate (PET) and its state with the cation which satisfactorily describing experimental data. The calculations were made using the MDDP (modified neglect of diatomic differential overlap), implemented in the program MOPAC 2012. A feature of the method is that the overlap integrals are replaced by the δ-function, single-site Coulomb and exchange integrals are calculated by atomic parameters Slater-Condon. In recent years the studies of the structure and physico-chemical properties of polyethylene terephthalate and composites made on it basis have got the intensive development. Comparison of calculations with experimental data gives their satisfactory agreement.
AB - Within the framework of MDDP the calculations of IR spectra have been performed for the initial polyethylene terephthalate (PET) and its state with the cation which satisfactorily describing experimental data. The calculations were made using the MDDP (modified neglect of diatomic differential overlap), implemented in the program MOPAC 2012. A feature of the method is that the overlap integrals are replaced by the δ-function, single-site Coulomb and exchange integrals are calculated by atomic parameters Slater-Condon. In recent years the studies of the structure and physico-chemical properties of polyethylene terephthalate and composites made on it basis have got the intensive development. Comparison of calculations with experimental data gives their satisfactory agreement.
UR - http://www.scopus.com/inward/record.url?scp=84971667625&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84971667625&partnerID=8YFLogxK
U2 - 10.1088/1757-899X/110/1/012038
DO - 10.1088/1757-899X/110/1/012038
M3 - Conference article
AN - SCOPUS:84971667625
VL - 110
JO - IOP Conference Series: Materials Science and Engineering
JF - IOP Conference Series: Materials Science and Engineering
SN - 1757-8981
IS - 1
M1 - 012038
ER -