Lattice potential energy estimation for complex ionic salts from density measurements
Lattice potential energy estimation for complex ionic salts from density measurements
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DOI：
10.1021/ic011216k
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发表时间：
2002-05-06
影响因子：
4.6
通讯作者：
Glasser, L
中科院分区：
文献类型：
--
作者：
Jenkins, HDB;Tudela, D;Glasser, L
本文是一系列探索估算离子材料晶格能的简单方法之一，避免了复杂的计算。易于获取、经常报告和易于测量（只需要少量无机材料）的密度特性rho(m)与离子材料的晶格能U-POT（其中Mm为化学式质量）的形式（rho(m)/ m -m）（1/3）成直线函数关系。依赖立方根是特别有利的，因为这大大降低了密度测量中任何实验误差的影响。发展的关系源于依赖（先前的报道有Jenkins， h.d.b.; Roobottom, h.k.; Passmore， J.; Glasser， L. Inorg）。化学，1999,38,3609)的晶格能量对摩尔体积的反方根。这些最新的方程形式U-POT kJ /摩尔(1)=γ(ρ(m) / mm)(1/3) +δ,简单的盐(也就是说,U-POT kJ /摩尔(1)< 5000 kJ摩尔(1)),γ和δ的化学计量系数依赖于无机材料,并对材料U-POT / kJ摩尔(1)> 5000年,γ/ kJ摩尔(1)厘米= 10 (7)/ (2 / n了)(1/3)和δ/ kJ摩尔(1)= 0,是一般的静电转换因子(= 121.4 U摩尔(1)),我是离子强度= 1/2Sigman (I) z (I) (2),N-A是阿伏伽德罗常数。
This paper is one of a series exploring simple approaches for the estimation of lattice energy of ionic materials, avoiding elaborate computation. The readily accessible, frequently reported, and easily measurable (requiring only small quantities of inorganic material) property of density, rho(m), is related, as a rectilinear function of the form (rho(m)/M-m)(1/3), to the lattice energy U-POT of ionic materials, where Mm is the chemical formula mass. Dependence on the cube root is particularly advantageous because this considerably lowers the effects of any experimental errors in the density measurement used. The relationship that is developed arises from the dependence (previously reported in Jenkins, H. D. B.; Roobottom, H. K.; Passmore, J.; Glasser, L. Inorg. Chem. 1999, 38, 3609) of lattice energy on the inverse cube root of the molar volume. These latest equations have the form U-POT/kJ mol(-1) = gamma(rho(m)/M-m)(1/3) + delta, where for the simpler salts (i.e., U-POT/kJ mol(-1) < 5000 kJ mol(-1)), gamma and delta are coefficients dependent upon the stoichiometry of the inorganic material, and for materials for which U-POT/kJ mol(-1) > 5000, gamma/kJ mol(-1) CM = 10(-7) A/(2/N-A)(1/3) and delta/kJ mol(-1) = 0 where A is the general electrostatic conversion factor (A = 121.4 U mol(-1)), I is the ionic strength = 1/2Sigman(i)z(i)(2), and N-A is Avogadro's constant.