基态H_4^+的子划分排列通道量子力学计算俞华根 朱正和

THE SUBPARTITIONED ACQM METHOD CALCULATION FOR GROUND STATE H_4^+

排列通道量子力学(ACQM)是研究分子结构和势能曲线(面)的有效方法。然而,对比于较好的从头计算值,ACQM的能量还存在一定的差距。为此,我们提出了子划分排列通道量子力学方法,并对基态H_3^+作了计算,虽然使用很简单的波函数,但能量计算值可与CI方法相比较,得到了与实验一致的平衡键长。本文进一步使用ACQM子通道划分法,对基态H_4^+进行计算。

The present paper has calculated the equilibrium configuration of ground state H4+ with the subpartitioned ACQM method. More accurate results of E (R. =0.870A) =-2.13433a.u. have been obtained.