摘要
根据量子化学理论，探讨了氢化物ＨｎＡ（ ｎ ＝ １ ，２ ，３ ，４） 的热力学性质与量子化学 的Ｘα价轨道能、有效键电荷密度ＱＡ－ Ｈ 的相关关系，从而提出了一个定量研究氢化物一些热力学性质与其结构之间关系的新模型；并用它计算了１７ 种氢化物的５ 种热力学性质。
The quantitative relationship between the thermodynamic properties of Hydirides H n A and their molecular structures (i.e. X α valence orbital energy and the density of effective bond charge)was explored.Based on the characteristics of molecular structure,five equation which can be used for calculating the thermodynamic properties,such as the bond energies,the standard enthalpies of formation,the standard entropies,the standard free energies of formation and the standard electrode potential of Hydirides H nA were proposed in this paper.The thermodynamic properties of Hydrides above were calculated by the five equations and a discussion was made.
