The structure and quantum chemical study of the potassium chloride

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• 作者：Trzesowska ; Agata ; Kruszynski ; Rafal
• 关键词：Potassium chloride structure ; Natural bond orbital analysis ; Periodic boundary conditions
• 刊名：Journal of Molecular Structure: THEOCHEM
• 出版年：2005
• 出版时间：February 14, 2005
• 年：2005
• 卷：714
• 期：2-3
• 页码：175-178
• 全文大小：117 K

文摘

The structure of potassium chloride was redetermined. The nature of bonds and electronic properties of the titled compound were analysed by means of quantum mechanical calculations on the three-dimensional periodic system (PBC) and on the isolated compound. Calculations were performed using density functional theory (DFT method) (B3LYP, BLYP) with 6-31G(d) and STO-3G basis sets. The values of energy, orbital populations and dipole moments are discussed.