Spectroscopy of XY(5)Z (C-4v) molecules: Development of the Hamiltonian and the transition moment operators using a tensorial formalism

We present a development of the Hamiltonian, dipole moment, and polarizabil ity operators of XY(5)Z (C-4 nu) molecules using a tensorial formalism deri ved from the one developed previously in Dijon for XY6 molecules. These ope rators are involved in the calculation of the energies and intensities of r ovibrational transitions and are essential for spectrum simulations. Expres sions for the matrix elements are derived for all these operators. (C) 2000 Academic Press.