A new method of constructing symmetry-adapted linear combinations for a finite group: II. Correspondence theorem and basis operators

Abstract

A correspondence theorem is introduced to describe the relation between an elementary basis function and a symmetry-adapted linear combination belonging to the same irreducible representation of a point group. By means of basis operators, the general expressions are given for the symmetry-adapted linear combinations, the coupling coefficients, the lattice harmonics and the hybrid atomic orbitals. Illustrative examples are discussed to demonstrate the effectiveness of the formalism.