Molecular dynamics of methanol cation (CH3OH+) in strong fields: Comparison of 800 nm and 7 μm laser fields

Abstract

Fragmentation and isomerization of methanol cation by short, intense laser pulses were studied by ab initio classical trajectory simulations using CAM-B3LYP/6-31G(d,p) calculations. Compared to random orientation, CH3OH+ with the CO bond aligned with the laser polarization gained nearly twice as much energy from the laser field, in accordance with the higher vibrational intensities in the mid-IR range for aligned CH3OH+. The energy gained by CH3OH+ from 7μm and 800nm laser pulses with intensities of 0.88×1014 and 1.7×1014W/cm2 is proportional to the intensity and the wavelength squared of the laser field.