Nonadiabatic molecular dynamics simulation of C2H22+ in a strong laser field

• Published in: Chinese physics B Vol. 29; no. 11; p. 113202
• Main Authors: Chen, Ji-Gen, Zhang, Gang-Tai, Bai, Ting-Ting, Wang, Jun, Chen, Ping-Ping, Yu, Wei-Wei, Zhao, Xi
• Format: Journal Article
• Language: English
• Published: United States IOP Publishing 01.10.2020
• Subjects: Physics
• ISSN: 1674-1056; 2058-3834
• DOI: 10.1088/1674-1056/abb3de

We investigate the alignment dependence of the strong laser dissociation dynamics of molecule C 2 H 2 2 + in the frame of real-time and real-space time-dependent density function theory coupled with nonadiabatic quantum molecular dynamics (TDDFT-MD) simulation. This work is based on a recent experiment study “ultrafast electron diffraction imaging of bond breaking in di-ionized acetylene” [Wolter et al , Science 354 , 308–312 (2016)]. Our simulations are in excellent agreement with the experimental data and the analysis confirms that the alignment dependence of the proton dissociation dynamics comes from the electron response of the driving laser pulse. Our results validate the ability of the TDDFT-MD method to reveal the underlying mechanism of experimentally observed and control molecular dissociation dynamics.