Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides

O. Kh Poleshchuk, N. B. Egorov, D. V. Akimov, I. I. Zherin, N. A. Zhuravlev

Результат исследований: Материалы для книги/типы отчетовМатериалы для конференции

Аннотация

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.

Язык оригиналаАнглийский
Название основной публикацииIOP Conference Series: Materials Science and Engineering
ИздательInstitute of Physics Publishing
Том112
Издание1
DOI
СостояниеОпубликовано - 18 фев 2016
Событие2nd International Symposium on Fundamental Aspects of Rare-Earth Elements Mining and Separation and Modern Materials Engineering, REES 2015 - Belokuriha, Altay, Российская Федерация
Продолжительность: 7 сен 201515 сен 2015

Другое

Другое2nd International Symposium on Fundamental Aspects of Rare-Earth Elements Mining and Separation and Modern Materials Engineering, REES 2015
СтранаРоссийская Федерация
ГородBelokuriha, Altay
Период7.9.1515.9.15

ASJC Scopus subject areas

  • Engineering(all)
  • Materials Science(all)

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  • Цитировать

    Poleshchuk, O. K., Egorov, N. B., Akimov, D. V., Zherin, I. I., & Zhuravlev, N. A. (2016). Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides. В IOP Conference Series: Materials Science and Engineering (1 ред., Том 112). [012022] Institute of Physics Publishing. https://doi.org/10.1088/1757-899X/112/1/012022