Comparison of the quantum-chemical models for the calculation of spectroscopic properties of GeO
Автор: Turovtsev Vladimir V., Orlov Yurij D., Gavalyan Mamikon Y., Kaplunov Ivan A.
Журнал: Журнал Сибирского федерального университета. Серия: Техника и технологии @technologies-sfu
Статья в выпуске: 8 т.8, 2015 года.
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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.
Germanium, quantum calculations, oxygen in germanium, "structure-property" correlation
Короткий адрес: https://sciup.org/146115029
IDR: 146115029 | DOI: 10.17516/1999-494X-2015-8-8-1056-1062
