有机气体分子结构与势能参数的关联和测算

Calculation in the relevance of potential parameters of organic gas molecules

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 property of the material is determined by the structure. It is important to study its specific conformation, discover the relationship between the structure of molecular and the connection among the potential energy parameters for organic gas molecule. Basing on a reasonable molecular model, eight structral parameters of 130 kinds of organic gas molecules were calculated by genetic programming algorithm. The calculated value σcal was compared with the value σexp of potential energy parameters provided by the references. The result showed that this algorithm was reliable for the average relative error was only 0.75%. When the organic gases physical parameters are absent, this can be used to get the parameters in order to save the experimental cost and time.