Sum-frequency vibrational spectroscopy of limonene chiral liquids due to the nonadiabatic effect

Bulk sum-frequency vibrational spectroscopy may become a powerful method for investigating the nonadiabatic effect for chiral molecules.

NONADIABATIC EFFECTS IN FEMTOSECOND PHOTOIONIZATION OF NaI MOLECULE

In this work, the nonadiabatic effects in the femtosecond photoionization of NaI molecule driven by pump and probe pulses are investigated theoretically using the accurate quantum wave packet method. The calculation with the inclusion of nonadiabatic coupling remarkably improves the agreement with experimental results of Jouvet et al. [J Phys Chen A101: 2555, 1997], indicating the importance of the nonadiabatic effect. Moreover, the dynamical evolutions of wave packets and their corresponding time-resolved photoelectron spectroscopy are presented both on the adiabatic and diabatic potentials. These comparisons contribute to further understanding of the influences of nonadiabatic effects in the femtosecond photoionization of NaI molecule.