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摘要: 我们采用一组统一的基函数,从头计算第一、二列元素的双原子氢化物以及第一列元素的同核和异核双原子体系的波函数。本文是三篇一组文章的第一篇,得到了双原子氢化物的电子波函数以及轨道能量和总能量等物理量,原子核间距取实验值和(或)理论值。这些波函数是狭义Hartree-Fock方程的以Double Zeta收缩高斯型函数为基函数的展开式。这些态包括体系的基态AH、一些低激发态AH*和正负离子态AH±,A表示周期表中Li到F和Na到Cl的各种元素。计算限于闭壳层电子组态或只带一个没有填满的开壳层电子组态。作为例子,三种基态AH的电子波函数表报道于文中。
Abstract: Ab initio calculations of wavefunctions for first- and secondrow diatomic hydrides, and for first-row homonuclear and heteronuclear systems have been performed employing the same Gaussian basis set. This is the first one of a series of papers. In this paper the electronic wavefunctions, orbital energies and total energies of the diatomic hydrides are obtained at the experimental and (or) theoretical internuclear separations. These wavefunctions are solutions to the Restricted Hartree-Fock equations in the form of expansion with Double Zeta Contracted Gaussian functions. The repertory of states includes the ground states AH, a few low-lying excited states AH*, and positive and negative ions AH± , where A denotes the elements Li through F and Na through Cl. The calculations are restricted to states involving either closed-shell electron configurations or open-shell configurations with one incompletely filled open shell. Tables of electronic wavefunctions of three ground states AH, as examples, are presented.