Abstract
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.
| Original language | English |
|---|---|
| Title of host publication | IOP Conference Series: Materials Science and Engineering |
| Publisher | Institute of Physics Publishing |
| Volume | 112 |
| Edition | 1 |
| DOIs | |
| Publication status | Published - 18 Feb 2016 |
| Event | 2nd International Symposium on Fundamental Aspects of Rare-Earth Elements Mining and Separation and Modern Materials Engineering, REES 2015 - Belokuriha, Altay, Russian Federation Duration: 7 Sep 2015 → 15 Sep 2015 |
Other
| Other | 2nd International Symposium on Fundamental Aspects of Rare-Earth Elements Mining and Separation and Modern Materials Engineering, REES 2015 |
|---|---|
| Country | Russian Federation |
| City | Belokuriha, Altay |
| Period | 7.9.15 → 15.9.15 |
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ASJC Scopus subject areas
- Engineering(all)
- Materials Science(all)
Cite this
Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides. / Poleshchuk, O. Kh; Egorov, N. B.; Akimov, D. V.; Zherin, I. I.; Zhuravlev, N. A.
IOP Conference Series: Materials Science and Engineering. Vol. 112 1. ed. Institute of Physics Publishing, 2016. 012022.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
}
TY - GEN
T1 - Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides
AU - Poleshchuk, O. Kh
AU - Egorov, N. B.
AU - Akimov, D. V.
AU - Zherin, I. I.
AU - Zhuravlev, N. A.
PY - 2016/2/18
Y1 - 2016/2/18
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84964592887&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84964592887&partnerID=8YFLogxK
U2 - 10.1088/1757-899X/112/1/012022
DO - 10.1088/1757-899X/112/1/012022
M3 - Conference contribution
VL - 112
BT - IOP Conference Series: Materials Science and Engineering
PB - Institute of Physics Publishing
ER -