氢化物A─H键键能计算方法的研究  

STUDY ON METHOD OF CALCULATION CONCERNING BOND ENERGY OF A-H BONDS IN HYDRIDES

作　　者：余训民 

机构地区：[1]荆州教育学院

出　　处：《荆州师专学报》1995年第2期71-74,共4页

摘　　要：本文在研究氢化物分子中Ａ—Ｈ键键能变化规律的基础上，运用分子原子结构参数提出了一个新的Ａ—Ｈ键键能计算公式：Ｄ０Ａ－Ｈ＝３８．８７Φ１＋５２．０５Φ２＋Φ３＋３２．５（Ｋｃａｌ／ｍｏｌ）［Ｒ＝０．９９９３］．用该式计算了３４个氢化物Ａ—Ｈ键的键能，其计算值与实际值较吻合．新公式物理意义明确，计算方便，可靠性强．After a thorough study on the previous work,we make a comprehensive analysis on the alterant law concerning the bond energy of A-H bond of Hydride,and propose an empiric formula as follows: D 0 A-H =38 87Φ 1+52 05Φ 2+Φ 3+32 5(R=0 9993) The bonds energy of A-H bonds of 34 Hydrides above are calculated by the formula.The results calculated showed that the predicted values agreed with the experimental values satisfactorily.Through calculation and comparison,we may sammarize the typical feature of the method as :the formula is simple ,the physical meaning is clear and the calculation is easy.

关 键 词：氢化物 键能 结构参数 有效主量子数 

分 类 号：O613.2[理学—无机化学] O641.1[理学—化学]