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本文报告了DPS8计算机MNDO程序。由于DPS8机对每个用户的内存限制,所以已改造了原始MNDO 程序使适应于该机型。这个程序可用于优化分子几何和寻找限制性反应过度态。作为应用举例,文中给出了水分子电子结构和(Cl~-+CH_3Cl)反应的过滤态的计算研究。
This article reports on the DPS8 Computer MNDO program. Due to the memory limitations of the DPS8 machine for each user, the original MNDO program has been adapted to suit the model. This program can be used to optimize molecular geometry and look for restrictive overreaction states. As an application example, the computational study on the electronic structure of water molecules and the filtered state of (Cl ~ - + CH_3Cl) reactions is given.