Analytical expression of tensorial rotational operators for semi-classical interpretation of molecular spectra. Relations between molecular Hamiltonian parameters in different formalisms

We present a formal development of the tensorial rotational Hamiltonian using symbolic calculations. Algebraic manipulations thanks to open-source Maxima software allow us get expressions use for various molecular spectroscopy problems. first some simple applications so-called semi-classical approach that allows study level structures in energy spectrum. Then, we perform comparisons between and Watson’s Hamiltonian, giving exact effective parameter correspondence formula two formalisms. • Full expansion programming. Application structures. Exact comparison Watsonian Hamiltonians molecules.