摘要
通过对１５个无机含氧酸分子的ＭＮＤＯ方法计算，多角度分析、讨论了非羟基氧原子的电子密度Ｐｅ（Ｏ）、中心原子的离子势Ｏ，作为酸强度判据的适用性，并展望了用酸分子及其１价负离子的生成热之差来计算无机酸强度的可能性①．
Through the calculation of 15 inorganic oxyacid molecula and multiangle analysis with MNDO method,we discuss the electronic density of anhydroxy oxygen Pe(O)and ionic en-ergy of center atom to judge the acidity.We also expect to use the difference of heat of formation between acid molecula and its one negative charge ion to calculate the acidity of this inorganic acid.
关键词
MNDO方法
无机含氧酸
强度
生成热
MNDO method
Acidity of inorganic oxyacids
heat of formation
