VARIATIONAL SOLUTION OF ANHARMONIC VIBRATIONAL PROBLEMS FOR POLYATOMICS AND MOLECULAR PAIRS

摘要

This paper illustrates the use of computer codes for the variational solution of anharmonic vibrational-rotational problems for polyatomic molecules and molecular pairs. The computational procedure starts from internal curvilinear coordinates and the Rayleigh-Ritz variational method. A mixed Morse-harmonic basis, a purely harmonic basis, and an extended harmonic basis can be used. Various techniques for taking into account kinematic and dynamic anharmonicity are used.