The analysis of rovibrational motion equations of a diatomic molecule in the linear regime

Abstract

ABSTRACTThe motion equations of diatomic molecules are here extended from the absolute vibrational case to a more general and real rotational and vibrational (rovibrational) case. The rovibrational Hamiltonian is heuristically formed by substituting the respective number and angular momentum operators for the vibrational and rotational quantum numbers in the energy eigenvalues of a diatomic molecule which was first introduced by Dunham. The motion equations of observable quantities such as the position and linear momentum are then determined by implementing the well-known Heisenberg relation in quantum mechanics. We face with the second-order imaginary differential equations for describing the temporal variations of the relative position and the linear momentum of two oscillating atoms, which are coupled in the x–y horizontal plane. The possible rovibrational oscillations are distinguished by the three quantum numbers n, l and m associated with the energy and angular momentum quantities. It is finally demonstrated that the simultaneous solutions of rovibrational equations satisfy the energy conservation during all quantised oscillations of a diatomic molecule in space.