Siberian Federal University 
- Issue
- Journal of Siberian Federal University. Engineering & Technologies. 2015 8 (8)
- Authors
- Turovtsev, Vladimir V.; Orlov, Yurij D.; Gavalyan, Mamikon Y.; Kaplunov, Ivan A.
- Contact information
- Turovtsev, Vladimir V.:Tver State University 33 Zhelyabova, Tver, 170100, Russia; Orlov, Yurij D.:Tver State University 33 Zhelyabova, Tver, 170100, Russia; Gavalyan, Mamikon Y.:Tver State University 33 Zhelyabova, Tver, 170100, Russia; Kaplunov, Ivan A.:Tver State University 33 Zhelyabova, Tver, 170100, Russia; E-mail:
- Keywords
- germanium; quantum calculations; oxygen in germanium; “structure–property” correlation
- Abstract
Calculations are made of the gaseous GeO valent oscillation frequency in different quantum-mechanical models. Collation with experiment is given. A correlation is found between the calculated values of r(Ge-O) relations with harmonic oscillation frequency. The parameters of the linear regression “harmonic frequency – bond length” are obtained. Calibration of the quantum-chemical methods for the calculation of GeO properties is carried out
- Pages
- 1056-1062
- Paper at repository of SibFU
- https://elib.sfu-kras.ru/handle/2311/20064
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