Transformed hamiltonian theory for HD+

Abstract

Previous work (Molec. Phys., 64, 165) on symmetry breaking in HD⁺ has been extended to include further nuclear motion effects in an adiabatic approximation. After a second unitary transformation the only operator involving derivatives with respect to R remaining in the hamiltonian is . It is shown that the new hamiltonian corresponds to an hamiltonian in hyperspheroidal coordinates; the relationship to other work is pointed out. Calculations on the vibration-rotation levels of HD⁺ using the transformed hamiltonian are reported and discussed.