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物质的各种性质,归根到底是由其结构决定的。虽然实验已可精确测定大部分稳定分子的结构参数,但由于设备昂贵、操作复杂,已知数据仍很有限。而且,在研究工作中,还往往需要知道实验难以确定的不稳定分子和“准分子”(包括离子、自由基、反应中间体、过渡态以及催化反应中的吸附态等)的几何构型,以便解释有关现象,或用量子力学的方法计算分子或“准分子”的各种性质,进行“分子设计”。本文报导的几何优化程序,可以方便地求出分子或“准分子”的平衡几何构型。
The various properties of matter are, in the final analysis, determined by their structure. Although experiments have been able to accurately determine the structural parameters of most of the stable molecules, the known data are still limited due to the expensive equipment and complex operation. Moreover, in the research work, it is often necessary to know the geometry of labile molecules and “quads” (including ions, free radicals, reaction intermediates, transition states and adsorption states in the catalytic reaction, etc.) which are hard to be determined experimentally. In order to explain the phenomenon, or quantum mechanics method to calculate the molecular or “excimer” of various properties, the “molecular design.” The geometry optimization program reported in this paper can easily find the equilibrium geometry of a molecule or “excimer”.