【摘要】 利用单电子非相对论 Ｈａｒｔｒｅｅ－Ｆｏｃｋ－Ｓｌａｔｅｒ 离散变分局域密度泛函方法（ＤＶ－Ｘα）对 Ａｌ３Ｈ分子的电子结构进行了计算，分别得到了相应构型的Ｍｕｌｌｉｋｅｎ电子布居、分子轨道组成、费米能级、ＨＯＭＯ和 ＬＵＭＯ轨道的组成及轨道能量，并讨论了几种构型的相对稳定性，由计算得到的总能量认为其构型在转变时还存在第三种路径，即由一级Ｊａｈｎ—Ｔｅｌｌｅｒ畸变引起的 Ｃ３ｖ－Ｃｓ－Ｃ２ｖ途径的变化，并得出了这种改变路径在发生构型转变时的能量变化．更多还原

【Abstract】 Electronic structures on Al3H have been carried out using self- consistent one - electron nonrelativistic Hartree - Fock - Slater discrete variational local - density functional methods within the self- consistent - charge discrete variational method framework. The computational results include Mulliken population molecular orbitals, Fermi energy level, HOMO and LUMO orbital and relatively orbitals energy, and the total energy of Al3H. Their stable geometric structures were discussed. From the calculation there’s the third path from C3v - Cs- C2v in their geometric structures change which was caused by the First Order Jahn - Teller distortions.更多还原