Engineering & Technologies, Vol 8, No 8 (2015)

COMPARISON OF THE QUANTUM-CHEMICAL MODELS FOR THE CALCULATION OF SPECTROSCOPIC PROPERTIES OF GeO

Ivan Kaplunov, Vladimir Turovtsev, Yurij Orlov, Mamikon Gavalyan

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.