计算LiF、LiBr和LiI晶格能的一种新方法  

A New Method for Calculating the Lattice Energy of LiF,LiBr and LiI

作　　者：何帅 He Shuai(Jinyu Jidong Fengxiang Environmental Protection Technology Co.,Ltd.,Baoji 721400,Shaanxi,China)

机构地区：[1]金隅冀东凤翔环保科技有限公司,陕西宝鸡721400

出　　处：《四川化工》2023年第2期6-9,共4页Sichuan Chemical Industry

摘　　要：将基态氢分子共价键的微观模型分别推广到LiF、LiBr和LiI晶格能的计算,假定气态的Li^(+)分别和F^(-)、Br^(-)、I^(-)形成的LiF、LiBr、LiI离子晶体的微观机理都为平均电势能密度相等。借助于这一简单的宏观模型,计算得到LiF、LiBr和LiI的晶格能的理论值分别为U_(LiF)=989.3 kJ/mol、U_(LiBr)=760.2 kJ/mol、U_(LiI)=752.6 kJ/mol。所借助的理论模型简单直观,理论计算方法简单,计算量小,而且没有人为地添加没有物理意义的参数。The microscopic model of the covalent bond of the ground state hydrogen molecule is extended to the calculation of LiF lattice energy,LiBr lattice energy and LiI lattice energy respectively.It is assumed that the microscopic mechanism of the formation of LiF ionic crystals by lithium ion and fluorine ion in the gaseous state,LiBr ionic crystals by lithium ion and bromine ion in the gaseous state,and LiI ionic crystals by lithium ion and iodine ion in the gaseous state is equal to the average electric potential energy density.With the help of this simple macroscopic model,the theoretical values of lattice energy of LiF,LiBr and LiI are calculated as U_(LiF)=989.3kJ/mol、U_(LiBr)=760.2kJ/mol、U_(LiI)=752.6kJ/mol.The theoretical model used is simple and intuitive,the theoretical calculation method is simple and the amount of calculation is small,and at the same time,no parameters without physical significance are added artificially.

关 键 词：LIF LIBR LII 晶格能 平均电势能密度 

分 类 号：O641.1[理学—物理化学] O614.111[理学—化学]