J. Phys. IV France 124 (2005) 229-232
Theoretical electronic structure of the aluminium monoiodide moleculeY. Hamadé1 and F. Taher-Mansour2
1 Lebanese University, Faculty of Sciences I, Haddath, Lebanon
2 Lebanese University, Faculty of Engineering III, Airport Road, Beirut, Lebanon
Accurate theoretical spectroscopic constants and potential energy curves are obtained for the ground state 1 and the low-lying electronic states 1, a and b of AlI molecule. The calculated values of Te, e and re of the first three states are compatible with the experimental results. An ordering of states is represented for the lowest predicted singlet and triplet states. These results provide a big support to determine the analogy in the ordering of electronic states in AlF, AlCl, AlBr and AlI respectively at lower energies. These theoretical results characterize a set of electronic singlet and triplet states and identify for the first time the unobserved electronic state b .
© EDP Sciences 2005