摘要
为将Ｈｕｃｋｅｌ－Ｈｕｂｂａｒｄ（Ｈ－Ｈ）理论推广用于含杂原子π电子体系、无机分子以及原子团簇等体系的研究，本文建议一种Ｈ－Ｈ参数求值方案，并用双原子分子结合能计算来检验了所得参数的合理性。结果表明，用这套Ｈ－Ｈ参数计算得到的双原子分子结合能和实验值比较，其差值多数在０．５ｅＶ以内，且未出现异常偏差。故这种参数化法为Ｈ－Ｈ理论的推广应用奠定了基础。
Abstract In this article, a Huckel-Hubbard paramctrization has been proposed. Using the H-H parameters obtained, we have calculated the binding energies for a set of diatomic molecules. In most cases the differeces between calculated results and experimental ones are less than 0.5eV.Thus it is promising to use such a paramctrization for the calculation of atomic clusters and electronic systems involving non-carbon atoms.
基金
国家自然科学基金
