摘要
介绍量子化学HMO基本原理，采用QBASIC语言和数据库技术，设计了实用的HMO法量子化学计算程序。用HMO法对常用浮选药剂的基团进行计算，讨论取代原子和不同分子状态对浮选药剂性能的影响。
HMO chemical method was introduced in this paper. A computer program was designed for calculation of flotation reagents using QBASIC language and technique of data bank. Some functional groups of reagent widely used in flotation have been calculated using HMO method. The effects of atoms of substitute and different molecular state on activity of reagent were discussed.
出处
《有色金属》
CSCD
1999年第1期18-21,共4页
Nonferrous Metals
基金
国家自然科学基金
国家博士点基金
