Optimal control of vibrational transitions of HCl

Abstract

Control of fundamental and overtone transitions of a vibration are studied for the diatomic molecule, HCl. Specifically, the results of the effect of variation of the penalty factor on the physical attributes of the system (i.e., probabilities) and pulse (i.e., amplitudes) considering three different pulse durations for each value of the penalty factor are shown and discussed. We have employed the optimal control theory to obtain infrared pulses for selective vibrational transitions. The optimization of initial guess field with Gaussian envelope, phrased as maximization of cost functional, is done using the conjugate gradient method. The interaction of the field with the molecule is treated within the semiclassical dipole approximation. The potential and the dipole moment functions used in the calculations of control dynamics are obtained from high level ab-initio calculations.