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

Publisher Website
Google Scholar
Abstract
A new method for determining the molecule fixed axes which minimize the rotation-vibration coupling in a triatomic molecule is presented. In this method the self-consistent theory is used which allows for an approximate separation of the stretching, bending and rotation molecule motions. It was proved that the molecular axes eliminating the effective Coriolis coupling minimize the errors of the rotational transition energies (not the errors of the rovibrational energies) calculated by using the best factorized rotation-vibration wavefunctions. These axes have different orientation in each excited state of the stretching vibrations.