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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.
Based on MNDO method of 15 inorganic oxyacid molecules, the electron density Pe (O) of the non-hydroxy oxygen atom and the ion potential O of the central atom are discussed by multi-angle analysis. The applicability as the criterion of the acid strength is discussed. The possibility of calculating the strength of inorganic acids by the difference between the generated heat of acid molecules and their monovalent negative ions ①.