关键词: 
B₄⁺分子 /
从头计算 /
JahnTeller效应

摘要: 在QCISD/6 3 1 1G 水平上研究了B+ 4 分子的各种稳定构型 .首先通过从头计算优化出可能的稳定构型 ,再通过振动频率的计算判断所得构型是局部极小或鞍点 .同时讨论了Jahn Teller效应 .通过比较发现从头计算得到的各种构型与群论的结果一致 ,并得出一些文献中报道的构型实际上是鞍点 .首次报道了非平面的C2v构型.An ab initio study is made of the Jahn Teller distortion of the B + 4 molecule using quadratic configuration interaction with all single and double substitutions (QCISD) and 6 311G * basis set. For this cation, the D 2h (rectangle and rhombus), D 4h , C 2v (planar and non planar), D ∞h structure are full optimized and analyzed using energies, bond lengths and angles, harmonic frequencies and group theory. The present results predict a new stationary point structure of...