Self-consistent internal axes for a rotating-vibrating triatomic molecule

Studies of Rotational-Vibrational Dynamics in Highly Excited HDO Molecule

“…Recently, Makarewicz and Lodyga [18] derived a general Hamiltonian for a triatomic molecule introducing Eckart's idea [19] to the approach presented in [3,4]. In the simplified bending-rotating molecular model they found the optimum MF axes which minimize the RV coupling.…”

“…The SC equations for the vibrational and rotational functions in the case of the HDO molecule are shown in [18]. A detailed discussion of solving these equations is also presented there, so it will not be repeated here.…”

“…The equilibrium value ϑe and the potential parameters V1 -V4 are taken from Table I in [18]. It has to be pointed out that there is an error in the table.…”

“…These axes eliminate the Coriolis term in the RV Hamiltonian, so they are the internal axes. It is however necessary to emphasize that the internal axes are optimum only when vibrational and rotational wavefunctions are determined from the SC equations [18].…”

“…In order to calculate the highly excited RV states of HDO molecule the bending-rotation Hamiltonian derived in [18] will now be applied. It means that from now vibration should be understood as a bending motion only.…”