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本文的主要內容,係將作者最近所建議的單鍵間阻礙旋轉的理論加以修改。修改之點在於把鍵與鍵間的靜電作用能分成三部份處理:首先計算正電荷間的作用能,再計算正電荷與電子雲間的作用能,最後計算電子雲與電子雲間的作用能。這樣的處理方法,使得級数的收歛性更爲可靠,因為級數的展開項中,祇包含電子雲極矩,不再包含由鍵的端點那個正電荷所產生的極矩,而後者的數值,是隨着極矩次數的增加而增加的。在本文中,我們會經用(16)式計算了一些重要鍵的電子雲八極矩,它們和由Slater函數計算得來的數值很是相近,一方面表示本理論的可靠性,另一方面也說明我們估計一個化學分子的內旋轉阻礙勢壘時,可以將由Slater函數得來的電子雲八極矩代入(16)式求它的近似值。以乙烷為例,假使我們把(16)式中的T_(C,H) 代作-1.02×10~(-34),得到的勢壘為3550卡、每克分子,和實驗數據2750相比較,差別不算很大。我們目前正在根據這篇文章的理論,計算另一類化合物的內旋轉阻礙勢壘,在那類化合物中,旋轉軸的每一端,都是連到一些不相同的鍵。希望在不久的將來,能有結果發表。 劉若莊、韓德剛與譚曾振三位先生曾經根據Slater函數計算了一些重要鍵的電子雲極矩,他們允許我利用他們的電子雲八極矩的計算值,作者願意在這裏表示深厚的謝意。
The main content of this article is to modify the theory suggested by the author recently that impedes the rotation between single bonds. The point of modification is that the electrostatic interaction between the bond and the bond can be divided into three parts: firstly, the action energy of the positive charge is calculated; then the action energy between the positive charge and the electron cloud is calculated; finally, the action energy between the electron cloud and the electron cloud can be calculated. This approach makes the convergence of the series more reliable because the expanded term of the series contains only the electronic moment of the cloud and no longer contains the moment generated by the positive charge at the end of the bond, , Is increased with the increase of the number of polar moments. In this paper, we calculate the electron cloud octupoles of some important bonds by using (16), which are very close to the values calculated by the Slater function, on the one hand, the reliability of the theory and on the other hand Also shows that when we estimate a chemical molecule’s internal rotation hinders the barrier, we can get the approximate value of the electronic cloud octopole obtained by the Slater function into equation (16). Taking ethane as an example, suppose we take the T_ (C, H) generation in equation (16) as -1.02 × 10 ~ (-34) and obtain a potential barrier of 3550 calories per mole and experimental data of 2750 Comparison, the difference is not large. We are currently working on the theory of this article to calculate the internal rotation barrier of another class of compounds in which compounds are linked to dissimilar bonds at each end of the axis of rotation. I hope in the near future, there will be results published. The authors, Liu Ruozhuang, Han Degang and Tan Tengzhen, once calculated the electron cloud polarities of some important bonds based on the Slater function. They allowed me to make use of their calculated values of the octogen of the electron cloud. The author would like to express his deep gratitude here.