H_5^+团簇的正方形中心和正四面体中心结构与能量的理论计算

THEORETICAL CALCULATION ON THE CENTRAL STRUCTURES AND TOTAL ENERGIES OF SQUARE AND TETRAGON OF H_5^+

利用单电子在两氢原子核间瞬时共振形成单电子键的物理模型和改进的排列通道量子力学方法分别对H_5^+团簇的正方形中心和正四面体中心结构与能量进行了研究和计算,结果表明,对正方形中心结构,当中心到项角的距离为R_0=2.10a_0时,总能量有一极小值E_0=—2.1824h.a.u;对正四面体中心结构,当中心到顶角的距离为R_0=2.00a_0时,总能量有一极小值E_0=—2.2106(h.a.u),说明这两种结构都存在,但H_5^+的正四面体中心结构比正方形中心结构更稳定。

The central structures and total energies of square and tetragon of H5 are calculated by means of modified arrangement channel quantum mechanics and by employing the physical model which single electron instantaneous resonance between two protons forms singe-electron bond. The energy is the function of separation R between two nuclei at the center and an apex of H5 cluster. For the central structure of square,the total energy has a minimal energy - 2.1824 h. a. u at R = 2. 10a0. For the central structure of tetragon, the total energy has a minimal energy -2. 2106h. a. u at R=2.00a0.This means that the central structure of tetragon is more stable than that of square of H5.