Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides
| 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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| Corporate Authors: | , |
| Other Authors: | , , , , |
| Summary: | 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 |
| Published: |
2016
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| Online Access: | http://dx.doi.org/10.1088/1757-899X/112/1/012022 |
| Format: | Electronic Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=648406 |