杂多化合物量子化学计算方法的选择

Method Selecting on the Quantum Chemistry Calculation of Heteropoly Compounds

介绍了杂多化合物的结构特征，量子化学计算的一般方法．通过ＩＮＤＯ方法和Ｘα方法对〔ＳｉＭｏＶ４ＭｏＶＩ８Ｏ４０〕８－的量子化学计算，表明Ｘα方法对杂多化合物的量子化学计算切实可行。

Struture features of heteropoly compounds and the ordinary computing method by Quantum Chemistry have been introduced in present parper. Calculations by Semi-empirical and X α methods on SiMo V 4Mo VI 8O 40 8- indicates that X α method is reasonable and effective on the study of heteropoly complexes.