Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides; IOP Conference Series: Materials Science and Engineering; Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015)
| Parent link: | IOP Conference Series: Materials Science and Engineering Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015).— 2016.— [012022, 9 p.] |
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| Autor corporatiu: | , |
| Altres autors: | , , , , |
| Sumari: | Title screen In the present work the theoretical methods B3LYP/SDD, GGA and BP86/TZ2P were used for quantum-chemical calculations of lead chalcogenides. It is shown that these levels of theory are applicable for assessment of their geometric parameters, Raman and IR spectra and thermodynamic characteristics. It is shown that there are correlations between the experimental and calculated characteristics of lead sulphide, selenide and telluride. The influence of different isotopes of lead, sulphur, selenium and tellurium on the thermodynamic parameters and the Raman spectra for the lead chalcogenides is shown. Режим доступа: по договору с организацией-держателем ресурса |
| Idioma: | anglès |
| Publicat: |
2016
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| Matèries: | |
| Accés en línia: | http://dx.doi.org/10.1088/1757-899X/112/1/012022 |
| Format: | MixedMaterials Electrònic Capítol de llibre |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=648406 |
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| 200 | 1 | |a Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides |f O. Kh. Poleshchuk [et al.] | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: 20 tit.] | ||
| 330 | |a In the present work the theoretical methods B3LYP/SDD, GGA and BP86/TZ2P were used for quantum-chemical calculations of lead chalcogenides. It is shown that these levels of theory are applicable for assessment of their geometric parameters, Raman and IR spectra and thermodynamic characteristics. It is shown that there are correlations between the experimental and calculated characteristics of lead sulphide, selenide and telluride. The influence of different isotopes of lead, sulphur, selenium and tellurium on the thermodynamic parameters and the Raman spectra for the lead chalcogenides is shown. | ||
| 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\13547 |t Vol. 112 : Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering (REES-2015) |o 2nd International Symposium, 7–15 September 2015, Belokuriha, Russia |o [proceedings] |v [012022, 9 p.] |d 2016 | |
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| 610 | 1 | |a труды учёных ТПУ | |
| 610 | 1 | |a квантохимические исследования | |
| 610 | 1 | |a квантово-химические расчеты | |
| 610 | 1 | |a свинец | |
| 610 | 1 | |a сульфид цинка | |
| 610 | 1 | |a селениды | |
| 610 | 1 | |a теллуриды | |
| 610 | 1 | |a комбинационное рассеяние | |
| 610 | 1 | |a халькогениды свинца | |
| 701 | 1 | |a Poleshchuk |b O. Kh. |c chemist |c Professor-consultant of Yurga technological Institute of Tomsk Polytechnic University, Doctor of chemical sciences |f 1947- |g Oleg Khemovich |3 (RuTPU)RU\TPU\pers\31825 |9 15920 | |
| 701 | 1 | |a Egorov |b N. B. |c chemical engineer |c Associate Professor of Tomsk Polytechnic University, Candidate of chemical science |f 1974- |g Nikolai Borisovich |3 (RuTPU)RU\TPU\pers\31207 |9 15403 | |
| 701 | 1 | |a Akimov |b D. V. |c Chemical Engineer |c Engineer of Tomsk Polytechnic University, Postgraduate |f 1988- |g Dmitry Vasilievich |3 (RuTPU)RU\TPU\pers\32661 | |
| 701 | 1 | |a Zherin (Gerin) |b I. I. |c Russian chemist |c Professor of Tomsk Polytechnic University, Doctor of сhemical sciences (DSc) |f 1955- |g Ivan Ignatyevich |3 (RuTPU)RU\TPU\pers\29849 |9 14321 | |
| 701 | 1 | |a Zhuravlev |b N. A. | |
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