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

Chen, Ji-Gen; Zhang, Gang-Tai; Bai, Ting-Ting; Wang, Jun; Chen, Ping-Ping; Yu, Wei-Wei; Zhao, Xi

doi:10.1088/1674-1056/abb3de

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

Journal Article · Thu Oct 01 00:00:00 EDT 2020 · Chinese Physics. B

DOI:https://doi.org/10.1088/1674-1056/abb3de· OSTI ID:1849915

Chen, Ji-Gen; Zhang, Gang-Tai; Bai, Ting-Ting; Wang, Jun; Chen, Ping-Ping; Yu, Wei-Wei; Zhao, Xi

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” [Wolteret al,Science354, 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.

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Research Organization:: Kansas State Univ., Manhattan, KS (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: FG02-86ER13491

OSTI ID:: 1849915

Journal Information:: Chinese Physics. B, Vol. 29, Issue 11; ISSN 1674-1056

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

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