计算碳碳单键键能的一种新方法

A New Method for Calculating the Single Bond Energy of Carbon-carbon

用宏观方法考察碳碳单键体系,使用平均电势能密度守恒,将宏观方法计算氢分子键能的理论模型进行推广,即假定碳碳单键键能和结构之间存在联系,假定两个碳原子结合成碳碳单键体系后平均电势能密度守恒,得到了计算碳碳单键键能的方程式,进而近似计算了碳碳单键键能De=3. 77 e V,理论值与实验值基本吻合。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 carbon-carbon single bond system was investigated by using the macroscopic method, and the theoretical model of using macro method to calculate hydrogen molecular bond energy was popularized by using the conservation of the average potential energy density. It was assumed that there was a link between the single bond energy and the structure of the carbon-carbon. It was assumed that the average electric potential energy density was conserved after the two carbon atoms combined into a carbon-carbon single bond system. Thus the equation for calculating the single bond energy of carbon-carbon was obtained, and the single bond energy De=3.77 eV of carbon-carbon was calculated. The theoretical value was basically consistent with the experimental value. The bonding model was intuitive, physical meaning was clear, calculation method was simple and this process did not contain any artificial definition parameters.