定义并讨论了一种新的数学函数,对不变式,将其应用到价键(VB)理论方法的Hamiltonian矩阵计算,提出VB理论的对不变式方法。在此方法中,VB函数表示为一个对不变式,重叠矩阵元可以通过计算一个对不变式得到,Hamiltonian矩阵元也表示为对不变式的形式。由于对不变式可以利用有效的递推方法得到,因此,与其它方法相比,Hamiltonian矩阵的计算将变得较为简单和容易。 A new mathematical function is defined and discussed. The invariant method is applied to the Hamiltonian matrix calculation of the valence bond (VB) theory and the invariant method of the VB theory is proposed. In this method, the VB function is represented as a pair of invariants, and the overlapping matrix elements can be obtained by calculating a pair of invariants, and the Hamiltonian matrix elements are also represented as invariants. Since the invariant can be obtained using an efficient recursion method, the Hamiltonian matrix calculation will be easier and easier than other methods.