H_4(Td)分子的子划分排列通道量子力学计算

THE SUBCHANNEL ACQM METHOD CALCULATION - OF H_4(Td)

本文用子划分排列通道量子力学方法对正四面体H_4分子的结构及能量进行计算和研究,得到以正四面体边长R为变量的能量曲线。结果表明,在R=3.85a.u.处有极小能量-2.00514a.u,与CI计算结果3.8a.u和-2.002a.u.十分一致。

In the present paper, the Td structure of H4 and its energy curve have been investigated by the subchannel arrangement channel quantum mechnics (ACQM) .The potential energy curve showed that there was a mininmal energy with -2.00514a.u. at RHH=3 .85a.u.,which are comparable with the CI results of -2.002a.u.and 3.8a.u. respectively.