IMPROVED ALGORITHMS FOR THE MODELING OF VIBRATIONAL POLYADS OF POLYATOMIC-MOLECULES - APPLICATION TO T-D, O-H, AND C-3-UPSILON MOLECULES

Improved algorithms for the construction of rovibrational operators of polyatomic molecules are presented, Vibrationally diagonal and off-di agonal terms are obtained by a specific coupling scheme of creation an d 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 ar e given for T-d, O-h, and C-3 upsilon molecules. (C) 1997 Academic Pre ss.