Vibrational zero-point energies of bromo compounds

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• 作者：Rahal ; M. ; El Hajbi ; A.
• 关键词：Zero-point energy ; Empirical ZPE ; Bromo compounds ; Theory-experiment correlation
• 刊名：Journal of Molecular Structure: THEOCHEM
• 出版年：2004
• 出版时间：January, 2004
• 年：2004
• 卷：668
• 期：2-3
• 页码：197-200
• 全文大小：95.9 K

文摘

In this study, the contribution of the bond C–Br has been determined and incorporated in our empirical formula to calculate zero-point energies (ZPE) of bromo compounds. The calculated ZPE for 38 molecules containing this bond correlate well with experimental values. The comparison of these results with semiempirical (AM1) and ab initio (HF/6-31G*) ZPE appears very satisfactory.