计算土质光谱性质的量子化学模型之比较

Engineering & Technologies Pub Date : 2015-12-15 DOI:10.17516/1999-494x-2015-8-8-1056-1062

I. Kaplunov, V. Turovtsev, Yu. S. Orlov, M. Gavalyan

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引用次数: 0

摘要

在不同的量子力学模型中计算了气态GeO价振荡频率。并进行了实验验证。r (Ge-O)关系的计算值与谐振频率之间存在相关性。得到了“谐波频率-键长”线性回归的参数。对计算GeO性质的量子化学方法进行了校正。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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.

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Engineering & Technologies

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