A new theory for symmetric orbital and tensor

摘要

A general method to construct symmetric orbital (SO) is proposed. For all point groups, the corresponding SOs can be uniquely formulated. Due to the closure of SOs with regard to the multiplication operation, the direct products of SOs form an N th rank SO tensor (SOT) group. Moreover, the matrix elements between SOTs can be automatically divided into physical factors and geometric factors. Consequently, the traditional coupling coefficients can be discarded and thus the present method significantly reduces the computation efforts as compared with the irreducible tensor method.