High harmonic generation from axial chiral molecules

Axial chiral molecules, whose stereogenic element is an axis rather than a chiral center, have attracted widespread interest due to their important application, such as asymmetric synthesis and chirality transfer. We investigate high harmonic generation from axial chiral molecules with bichromatic counterrotating circularly polarized laser fields. High harmonic generation from three typical molecules: (Sa)-3-chloropropa-1,2-dien-1-ol, propadiene, and (Ra)-2,3-pentadiene is simulated with time-dependent density-functional theory and strong field approximation. We found that harmonic spectra for 3D oriented axial chiral molecules exhibit obvious circular dichroism. However, the circular dichroism of High harmonic generation from an achiral molecule is much trivial. Moreover, the dichroism of high harmonic generation still exists when axial chiral molecules are 1D oriented,such as (Sa) -3-chloropropa-1,2-dien-1-ol. For a special form of axial chiral molecules with the formula abC=C=Cab (a, b are different substituents), like (Ra)-2,3-pentadiene, the dichroism discriminations disappear when the molecules are only in 1D orientation. The circular dichroism of high harmonic generation from axial chiral molecules is well explained by the trajectory analysis based on the semiclassical three-step mechanism.