Optimal molecular control in the harmonic regime: The methylene halide chemical series and fluorobenzene

In this paper, optimal control theory is applied to molecules described by harmonic force fields for the purpose of selectively exciting vibrational motion. The molecular parameters are taken from experiment, where possible. The results for different targets in the methylene halide chemical series are studied to learn how the control results track with the changing halogen constituent. It is seen that large differences in control results for different halogen constituents occur even when the target is a CH stretch. The in-plane modes of fluorobenzene are also studied to illustrate control in a larger realistic molecule with more complex connectivity. Aspects of molecule orientation relative to electric field polarization are addressed. In addition, a novel method of displaying dynamical motion is employed.