Improved Algorithms for the Modeling of Vibrational Polyads of Polyatomic Molecules: Application toTd,Oh, andC3vMolecules

Abstract Improved algorithms for the construction of rovibrational operators of polyatomic molecules are presented. Vibrationally diagonal and off-diagonal terms are obtained by a specific coupling scheme of creation and annihilation elementary operators. Recursive procedures are used to generate all possible terms and associated basis functions as well as to calculate matrix elements and commutators. Explicit formulations are given forTd,Oh, andC3vmolecules.