We investigate the alignment dependence of the strong laser dissociation dynamics of molecule ##IMG## [http://ej.iop.org/images/1674-1056/29/11/113202/cpb_29_11_113202_ieqn3.gif] {${{\rm{C}}}_{2}{{\rm{H}}}_{2}^{2+}$} 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.

中文翻译：

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## IMG ##的非绝热分子动力学模拟[http://ej.iop.org/images/1674-1056/29/11/113202/toc_cpb_29_11_113202_ieqn1.gif] {$ {{\ rm {C}}} _ { 2} {{\ rm {H}}} _ {2} ^ {2 +} $}在强激光场中

我们调查了分子## IMG ## [http://ej.iop.org/images/1674-1056/29/11/113202/cpb_29_11_113202_ieqn3.gif] {$ {{\ rm {C}}} _ {2} {{\ rm {H}}} _ {2} ^ {2 +} $}在实时和实空间时变密度函数理论与非绝热理论的框架下量子分子动力学（TDDFT-MD）模拟。这项工作基于最近的一项实验研究“双离子乙炔中键断裂的超快电子衍射成像” [Wolter等人，Science 354，308-312（2016）]。我们的模拟与实验数据非常吻合，分析证实了质子解离动力学的取向依赖性来自驱动激光脉冲的电子响应。