Computer simulation and study of the IR spectra of irradiated polymer materials; IOP Conference Series: Materials Science and Engineering; Vol. 110 : Radiation-Thermal Effects and Processes in Inorganic Materials (RTEP2015)
| Parent link: | IOP Conference Series: Materials Science and Engineering Vol. 110 : Radiation-Thermal Effects and Processes in Inorganic Materials (RTEP2015).— 2016.— [012038, 5 p.] |
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| Autor Corporativo: | |
| Outros Autores: | , , , , |
| Resumo: | Title screen 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 [delta]-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. Режим доступа: по договору с организацией-держателем ресурса |
| Idioma: | inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | http://dx.doi.org/10.1088/1757-899X/110/1/012038 http://earchive.tpu.ru/handle/11683/18066 |
| Formato: | Recurso Eletrônico Capítulo de Livro |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=647008 |
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| 200 | 1 | |a Computer simulation and study of the IR spectra of irradiated polymer materials |f V. Z. Gabdrakipov [et al.] | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: 10 tit.] | ||
| 330 | |a 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 [delta]-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. | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | 0 | |0 (RuTPU)RU\TPU\network\2008 |t IOP Conference Series: Materials Science and Engineering | |
| 463 | 0 | |0 (RuTPU)RU\TPU\network\11965 |t Vol. 110 : Radiation-Thermal Effects and Processes in Inorganic Materials (RTEP2015) |o International Scientific Conference, 31 August to 10 September 2015, Tomsk, Russia |o [proceedings] |v [012038, 5 p.] |d 2016 | |
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| 701 | 1 | |a Gabdrakipov |b V. Z. | |
| 701 | 1 | |a Kupchishin |b A. A. | |
| 701 | 1 | |a Kupchishin |b A. I. |c Physicist |c Senior researcher of Tomsk Polytechnic University, Doctor of physical and mathematical sciences |f 1945- |g Anatoliy Ivanovich |2 stltpush |3 (RuTPU)RU\TPU\pers\42085 | |
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