摘要
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.
出处
《东北师大学报(自然科学版)》
CAS
CSCD
1997年第1期49-51,共3页
Journal of Northeast Normal University(Natural Science Edition)
基金
吉林省科委应用基础研究资助
关键词
量子化学计算
半经验方法
杂多化合物
quantum chemistry calculation, semi-empirical method,X α method