He-AlH复合物体系的相互作用势能面

Interaction Potential of He-AlH Complex System

采用耦合簇理论CCSD(T)方法,使用相关一致基组aug-cc-pV5Z,并加键函数3s3p2d1f1g构成大基组,经过ab initio计算,得到He-AlH体系的相互作用势,并拟合出相互作用势的函数解析形式。计算结果表明:He-AlH势能面存在2个势阱:全域极小的势阱在Rmin=0.365 1 nm,H=67.4°处,阱深为-28.851 9 cm-1;较浅的势阱在Rmin=0.499 2 nm处,阱深仅为-6.306 5 cm-1,对应于线性He-AlH构型。

The intermolecular potential energy surface for He-AlH complex has been calculated by supermolecule method,calculation method of ab initio and CCSD（T） approach with a large basis set containing the correlation-consistent basis set aug-cc-pV5Z and the bond function set 3s3p2d1f1g.The potential energy surface has two potential well.The deeper potential well corresponds to the linear configuration of He-AlH,and Rmin is 0.365 1 nm,the angle θ is 67.4°,Vmin is-28.851 9 cm-1.The shallower potential well corresponds to the linear configuration of He-Al-H,and Rmin is 0.499 2 nm,Vmin is-6.306 5 cm-1.