【摘要】 在ＳＴＯ－３Ｇ、３－２１Ｇ、３－２１Ｇ、４－３１Ｇ和４－３１Ｇ基组水平上，对磷的四原子簇合物Ｐ￣２＋（４）、Ｐ４做了ＳＣＦ－ＭＯ从头算研究．几何优化表明，对于已知结构的簇合物分子计算结果与实验测定的几何形一致，同时确定了实验上结构未知的簇合物分子的稳定几何．根据计算结果对四原子磷簇合物系列分子的相对稳定性和几何形做了讨论．更多还原

【Abstract】 A series of tctraatomic clusters of phosphorus:P￣2+(4) P4,P￣2-(4)and p￣4-(4)are studied bySCF-MO ab initio calculations at the STO-3G,3-21G 3-21 G,4-31G and 4-31G basisset levcls.The results of geometry optimization are consistant with experiments for clusterswhose structures are known,and for the experimentally unknown clusters the stable geometricsarc determined.The relative stabilitics and geometrics of series molecules are also discused.更多还原