The confined diatomic molecule problem

Rovibrational states of a diatomic molecule placed into a spherical cavity with impenetrable walls are studied within the adiabatic approximation. The finite-difference results for the nuclear Schrodinger equation are presented for cavities of the radius 3-10 atomic units for LiF and LiCl molecules as samples. The intensities of rovibrational transitions are evaluated within a rough dipole-like approximation. Perturbation theory gives a clue for qualitative understanding of some features of the spectrum, such as practically constant DeltaG(1/2) values for confined molecules in various cavities and essential enlargement of the distance between R- and P-band branches in rovibrational spectrum for small cavities. (C) 2004 Wiley Periodicals, Inc.