Molecular hyperfine parameters in the 1 3Su+ and 1 3Sg+ states of Li2, Na2, K2 and Rb2

Magnetic hyperfine parameters have been computed for the 1 3 Σ u + and 1 3 Σ g + states of Li2 ,Na2 ,K2 and Rb2. The parameters were computed with MCSCF wavefunctions and the calculations were repeated for a series of internuclear distances. The results are compared with a recent observation of the hyperfine structure in Rb2, and to the atomic hyperfine parameters. The available empirical data are reproduced with high accuracy. For the present systems, the molecular hyperfine parameters are largely determined by the corresponding atomic hyperfine interactions. The computed molecular parameters at the dissociation limit deviate at most 11% from the experimentally determined atomic ones

Molecular hyperfine parameters in the 1

Magnetic hyperfine parameters have been computed for the 1   3Σu+ and 1   3Σg+ states of Li2,Na2,K2 and Rb2. The parameters were computed with MCSCF wavefunctions and the calculations were repeated for a series of internuclear distances. The results are compared with a recent observation of the hyperfine structure in Rb2, and to the atomic hyperfine parameters. The available empirical data are reproduced with high accuracy. For the present systems, the molecular hyperfine parameters are largely determined by the corresponding atomic hyperfine interactions. The computed molecular parameters at the dissociation limit deviate at most 11% from the experimentally determined atomic ones

Quantum optimal control theory applied to transitions in diatomic molecules

Quantum optimal control theory is applied to control electric dipole transitions in a real multilevel system. The specific system studied in the present work is comprised of a multitude of hyperfine levels in the electronic ground state of the OH molecule. Spectroscopic constants are used to obtain accurate energy eigenstates and electric dipole matrix elements. The goal is to calculate the optimal time-dependent electric field that yields a maximum of the transition probability for a specified initial and final state. A further important objective was to study the detailed quantum processes that take place during such a prescribed transition in a multilevel system. Two specific transitions are studied in detail. The computed optimal electric fields as well as the paths taken through the multitude of levels reveal quite interesting quantum phenomena