论文部分内容阅读
本文利用单电子在两氢原子核间的电子瞬时共振形成单电子键的物理模型来划分通道,将改进的排列通运量子力学方法推广应用于的正二十面体中心结构与能量的理,论计算。结果发现,当中心与周围顶角间距R0=2.00a0时,总能量有一极小值—6.704h.a.u,表明的正二十面体中心结构是稳定存在的,与实验一致。此外,H13团簇电离时体积要发生膨胀,大约膨胀到原来的1.5倍。
In this paper, the physical model of single electron electron transient resonance between two hydrogen nuclei to form single electron bonds is used to divide the channel, and the improved method of quantum mechanics of permutation is generalized and applied to calculate the structure and energy of icosahedron. . The result shows that when the distance between the center and the surrounding apex is R0 = 2.00a0, the total energy has a minimum value of -6.704h. a. u, indicating that the icosahedron center structure is stable and consistent with the experiment. In addition, H13 clusters ionize the volume to swell, about the expansion of the original 1.5 times.