Algorithm for variational calculations of molecular symmetry in solving anharmonic vibrational problems

Abstract

A universal program for variational calculations of molecular symmetry in solving anharmonic vibrational problems, realized by the author, is described. The program uses the group-theoretical method. Symmetrized basis wave functions are constructed with the aid of the generalized KJebsch-Gordan series suggested by the author. The method of constructing symmetrized basis wave functions and the program for adequate calculations of molecular symmetry were verified for many molecules of different symmetry groups: Oh, O, Td, Th, T, D∞h, Ct8v, Dnd, Dnh, Dn, Cnv, Cnh, S2n, Cn, Ci, Cs, and C1 where 2 ≤n ≤6. It was confirmed that the program provides correct results and high-speed operation.