计算氢分子离子键能的一种新方法  

A New Method for Calculating Hydrogen Molecular Ion Bond Energy

作　　者：何帅 高晓明[2] He Shuai;Gao Xiaoming(Yan＇an University Xi＇an Innovation Institute,Xi＇an 710000,China;Department of Chemistry and Chemical Engineering,Shaanxi Key Laboratory-of Chemical Reaction Engineering,Yan＇an University,Yanhn 716000,China)

机构地区：[1]延安大学西安创新学院,陕西西安710000 [2]延安大学化学与化工学院陕西省化学反应工程重点实验室,陕西延安716000

出　　处：《山东化工》2018年第16期139-140,共2页Shandong Chemical Industry

基　　金：延安市科技局项目(2016CGZH-10)

摘　　要：本文用宏观方法考察静电引力场,提出静电场很可能有流体特性这一假设,以此为基础,建立氢分子离子成键模型。假定氢分子离子键能和结构之间存在联系,即氢原子结合成氢分子,氢分子转变为氢分子离子后,其平均电势能密度是守恒的。得到了氢分子离子键能与结构之间的方程式,用一种新颖的宏观方法计算氢分子离子键能De=0.101au。计算过程简单,理论值与实验值相吻合。成键模型直观,物理意义明确,且计算方法简单,计算过程不含任何人为定义的参数。The electrostatic gravitational field is investigated by macroscopic method,proposed the hypothesis of the quantum field having fluid properties,and builds the hydrogen molecular ions bonding model. It is assumed that there is a link between hydrogen bond energy and structure,the hydrogen atoms are combined into hydrogen molecules,and the average potential energy density of the hydrogen molecules is conserved when they are converted to hydrogen molecular ions. The equation between the molecular hydrogen bond energy and the structure is obtained,and the hydrogen molecular ion bond energy De = 0. 101 au is calculated by a new macroscopic method. The calculation process is simple,the theoretical value is consistent with the computer simulation value,the model is very convenient and definite physical meaning. The calculation process is simple without any artificial definition parameter in the calculation process.

关 键 词：氢分子离子 键能 平均电势能密度 

分 类 号：O56[理学—原子与分子物理]