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本文提出了一种对称性匹配无自旋价键型函数,用键表来表示,对多电子体系采用键表为基进行酉群方法处理。正则键表构成完备集,其Hamilton矩阵元的计算可由酉群生成元及乘积对键表的作用而约化为键表的重叠积分的计算来实现。本文提出的键表酉群方法(BTUGA)对计算酉群生成元及多重乘积的矩阵元是十分简便的。
In this paper, we propose a symmetric matching spinless valence key function, which is represented by a key table and a unitary group method by using the key table as the basis for the multi-electron system. The regular key table constitutes a complete set. The calculation of Hamilton matrix elements can be realized by the unitary group generator and the function of the product on the key table reduced to the calculation of the overlap integral of the key table. The Key Table Unitary Group Method (BTUGA) proposed in this paper is very simple for calculating the unitary elements of generating unitary and multi-product matrix elements.