铍硼四原子簇合物的量子化学从头算

Ab Initio Study on Stability of Tetratomic Beryllium Borides Clustres

铍和硼簇合物的实验和理论研究表明，它们有特殊的成键方式，ＢＢｅ２，Ｂ２Ｂｅ２，Ｂ６Ｂｅ和Ｂ４Ｂｅ等簇合物结构已由晶体粉末法测得［１］．这类化合物可用于带电粒子的活化分析和低能电子的遏止实验，有一定应用前景［２］．对ＢｎＢｅｍ簇电子结构和成键性质进行研...

Fortysix electronic states of 23 geometric configurations for beryllium borides BBe3, B2Be2 and B3Be have been optimized at HF/631G* level by using ab initio method. Based on optimized results, total energies and vibrational frequencies are calculated. It is shown that the ground states of BBe3, B2Be2 and B3Be are 1 f(2A1), 2 h(1A1) and 3 e(2A1) respectively.