Time-resolved x-ray/optical pump-probe simulations on N2 molecules

• Main Authors: Athiya Mahmud Hanna, Oriol Vendrell, Robin Santra
• Format: Article
• Language: English
• Published: AIP Publishing LLC and ACA 2019-03-01
• Series: Structural Dynamics
• Online Access: http://dx.doi.org/10.1063/1.5053995

The dynamics of N 2 2 + dications after x-ray-induced Auger decay and their probing with a delayed infrared probe pulse are theoretically investigated based on a quantum-mechanical model including all relevant electronic states for which wave-packet calculations on ab-initio potential energy curves are performed. Our results demonstrate that the N 2 2 + yield modulated by the delay of the probe pulse contains dynamical information on the wave-packet evolution in the quasi-bound final electronic states. The Fourier transform of the calculated yield can be readily compared to experimental results [Fung et al., Nature 532, 471 (2016)] and good agreement of the main frequencies is found. Moreover, assignment of these frequencies to specific vibrational energy levels in the quasi-bound potentials is reported as well.