早在量子力学建立初期,H_2和H_2~+团簇的研究就具有重要的科学意义。通过对H_2分子的定量研究揭示了化学键的本质并开创了现代化学键理论,而H_2~+的精确解为直接考察量子化学中各种近似方法提供了依据。近年来,随着天体物理、空间技术和新材料技术的发展,特别是为满足研究高密度能源材料和高温超导材料的金属氢的需要,开展H_n和H_n~+(n>2)团簇的研究已势在必行,一方面,它是物理学的重要前沿领域,利用量子力学的新理论和新方法来研究H_n和H_n~+可了解少数氢原子团簇的凝聚规律及如何过渡到大块材料,为材料设计提供依据,且不断完善和改进现有的处理凝聚态问题的理论方法,这种从原子分子层次出发来研究和设计新材料是当今材料科学发展的一大趋势;另一方面,特别是继芶清泉提出了金属氢的高压合成机理后,接着又提出了从H_n和H_n~+团簇相互作用的定量计算与分析入手,进而研究金属氢的结构与性质的重要途径,该物理思想实际上把经超高压合成的金属氢视为由纳米级的氢原子团簇H_n组成,即金属氢是一种纳米金属材料。而一般纳米金属材料的一个重要性质是其电离能具有明显的Kubo效应,即纳米级的金属颗粒(或团簇)中很难增加或减少一个电子,因而这些超细颗粒或团簇具有强烈保持电中性的能力。过去我们用改进的排列 Early in the early establishment of quantum mechanics, the study of H 2 and H 2 ~ + clusters has important scientific significance. The quantitative study of H 2 molecules reveals the nature of chemical bonds and opens up modern chemical bond theory. The exact solution of H 2 + provides the basis for direct investigation of various approximate methods in quantum chemistry. In recent years, with the development of astrophysics, space technology and new material technology, in order to meet the need of studying metal hydrogen of high-density energy materials and high-temperature superconducting materials, H_n and H_n ~ + (n> 2) clusters Has been imperative. On the one hand, it is an important frontier field in physics. Using the new theories and methods of quantum mechanics to study H_n and H_n ~ +, we can understand the law of aggregation of minority hydrogen clusters and how to transition to large Block materials provide the basis for material design, and continue to improve and improve the existing theoretical methods to deal with the problem of condensed matter. Starting from the atomic molecular level to study and design new materials is a major trend in the development of materials science today; the other In particular, following the high pressure synthesis mechanism of metal hydrogen proposed by Qiu Qingquan, the quantitative calculation and analysis of the interaction between H_n and H_n ~ + clusters were put forward. Then the important ways of the structure and properties of metal hydrogen were studied. In fact, this physical idea regards the metal hydrogen synthesized by ultra-high pressure as a nano-scale hydrogen atom cluster H_n, that is, metal hydrogen is a kind of nano-metal material. However, an important property of nanomaterials in general is that their ionization energies have a pronounced Kubo effect, that is, it is difficult to increase or decrease one electron in nanoscale metal particles (or clusters), so that these ultrafine particles or clusters have strong retention Neutral power. In the past we used improved arrangement