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物质的性质是由其结构决定的。对于有机气体分子来说,研究其具体构象,探究其分子结构与势能参数之间的关联性十分重要。本文在构建合理分子模型的基础上,运用遗传程序设计算法对130种有机气体分子的势能参数进行了8个结构参数模拟计算,得到了精算值σ_(cal),并与文献提供的势能参数值σ_(exp)进行比较,结果表明其平均相对误差0.75%,说明该算法是比较可靠的。在缺少有机气体物性参数时,可采用该算法来获取,以节省实验费用和时间。
The nature of matter is determined by its structure. For organic gas molecules, it is very important to study the specific conformation and explore the relationship between molecular structure and potential energy parameters. Based on the construction of a rational molecular model, eight structural parameters of potential energy parameters of 130 organic gas molecules were calculated by using genetic programming algorithm, and the actuarial value σ_ (cal) was obtained and compared with the potential energy parameter values σ_ (exp) are compared, the results show that the average relative error of 0.75%, indicating that the algorithm is more reliable. In the absence of organic gas physical parameters, this algorithm can be used to obtain, in order to save experimental costs and time.