B_3分子的结构和势能函数

The structure and analytical potential energy function for B_3(X ~2A′_1)system

利用从头计算法QCISD/ 6 311G 确定了B3 分子的基电子态 ,并计算了结构参数。采用原子分子反应静力学原理推导了其离解极限。在此基础上 ,用多体展式法导出了B3(X2 A′1)的解析势能函数 ,可用于进一步的计算研究。通过势能函数等值图和三维图分析和展示了B3 分子的结构特点 ,并指出由B2 到B3

In this article, we have determined the ground state of B 3 molecule by QCISD/6 311G ** . At the same time, its equilibrium geometry is also calculated. Its dissociation limits are induced by employing the principles of atomic and molecular reaction statis(AMRS). The analytical potential energy function(APEF) of B 3 (X 2A′ 1) is derived by manybody expansion method(MEM) using the dissociation limits and equilibrium geometry, it makes the molecular reactive calculations of this molecule available. Based on the APEF and parameters, we analyze and illustrate the structural properties of B 3 (X 2A′ 1) with contour and 3D figures. The most possible channel from B 2 to B 3 molecule is also studied.