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本文在分子结构理论方面,作了下列两点贡献:首先建议了用双电子或多电子键函数作为近似基础,来计算分子的近似能量和近似电子云分布。这样计算得来的结果,一定会比用分子轨道理论或电子配对理论好,因为它更真实的反映了分子的化学性质,同时它也包括了后两者,而以它们为特例。我们得到了分子结合能的表示式,用表示式证明了分子结合能由两部分组成:一部分是键的结合能,另一部分是键与键间的作用能。其次是建议了一种新方法,把在计算化学键相互间的作用能中遇到的一些三中心和四中心积分,还原为容易计算的二中心积分。这方法比以往所用的好,因为它计算比较简单,同时限制性也小。
In this paper, we make the following two contributions in the theory of molecular structure: Firstly, we propose to calculate the approximate energy and the approximate distribution of electron cloud by using two-electron or multi-electron bond function as the approximate basis. The result calculated in this way will certainly be better than the molecular orbital theory or the theory of electron pairing because it more accurately reflects the chemical nature of the molecule and at the same time it also includes the latter two while taking them as special cases. We get the expression of molecular binding energy, using the proof that the molecular binding can be composed of two parts: one is the binding energy of the key, and the other is the role of the bond between the keys. Second is the suggestion of a new method to restore some of the three-center and four-center integrals encountered in the calculation of the interaction between the chemical bonds to an easily-calculated two-center integral. This method is better than it used to be because it is simpler to calculate and less restrictive.