Rapid estimation of vibrational zero-point energies of silicon compounds

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• 作者：Mahmoud Rahal ; Ibrahim Bouabdallah ; Abdeslam El Hajbi
• 关键词：ZPE ; Zero-point energy ; Empirical ZPE ; Silicon compounds ; Theory-experiment correlation
• 刊名：Computational and Theoretical Chemistry
• 出版年：2013
• 出版时间：1 August, 2013
• 年：2013
• 卷：1017
• 期：Complete
• 页码：182-187
• 全文大小：430 K

文摘

In this paper, we extended the application of our empirical formula for the calculation of vibrational zero-point energies (ZPEs) to silicon compounds. The bond contribution of SiC, SiH, SO, SiCl and SiSi were determined. The results obtained for more than 90 chemical systems containing these bonds are in good agreement with the experimentally available values. The estimated zero-point energies were compared with the results obtained by application of the extended empirical formula of Schulmann and Disch and with the scaled values obtained using the semi-empirical method (AM1) and the DFT method (B3LYP/6-31G^?), in all cases with satisfactory results.