晶格能
离子键合
化学
共价键
格子(音乐)
离子晶体
计算
键能
晶体结构
化学键
粘结长度
化学物理
结晶学
热力学
计算化学
统计物理学
离子
分子
物理
有机化学
算法
计算机科学
声学
作者
Daotan Liu,Siyuan Zhang,Zhijian Wu
出处
期刊:Inorganic Chemistry
[American Chemical Society]
日期:2003-03-06
卷期号:42 (7): 2465-2469
被引量:92
摘要
An empirical method based on chemical bond theory for the estimation of the lattice energy for ionic crystals has been proposed. The lattice energy contributions have been partitioned into bond dependent terms. For an individual bond, the lattice energy contribution made by it has been separated into ionic and covalent parts. Our calculated values of lattice energies agree well with available experimental and theoretical values for diverse ionic crystals. This method, which requires detailed crystallographic information and elaborate computation, might be extended and possibly yield further insights with respect to bond properties of materials.
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