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Laser-Induced Real-Time Dynamics of Water Pentamer

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Journal of Russian Laser Research Aims and scope

Abstract

We study the earliest steps in the radiolysis of a water pentamer in an intense, 800 nm, linearlypolarized fs laser field [I = (0.1 − 50) ∙ 1014 W/cm2] through a real-space, real-time implementation of time-dependent density functional theory nonadiabatically coupled to molecular dynamics. The ionization is enhanced with increasing laser intensity, resulting in the continuous emergence of higher charge states and an increase in the ionization ratio of the deepest levels. Two different reaction pathways of the water pentamer are presented by analyzing the degree of ionization, the level depletion, the probabilities of ionic states, the time-resolved electron density, the bond lengths, and the vibrational frequencies. Both pathways exhibit fluctuations and rearrangement dynamics of the hydrogen bonding network under irradiation. The cyclic structure of the pentamer formed via five oxygen ions is distorted and opened after ionization and tends to maintain a hydronium H3O+ configuration. Proton transfer is accompanied by an oxygen–oxygen contraction and the first proton transfer rate ranges over 6–22 fs.

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Authors and Affiliations

  1. Department of Fundamental Courses, Wuxi Institute of Technology, Wuxi, 214121, China

    Zhiping Wang, Xuefen Xu & Chaoyi Qian

  2. College of Nuclear Science and Technology, Beijing Normal University, Beijing, 100875, China

    Fengshou Zhang

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  1. Zhiping Wang
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  2. Fengshou Zhang
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  3. Xuefen Xu
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Correspondence to Zhiping Wang.

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Wang, Z., Zhang, F., Xu, X. et al. Laser-Induced Real-Time Dynamics of Water Pentamer. J Russ Laser Res 42, 53–65 (2021). https://doi.org/10.1007/s10946-020-09929-y

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  • DOI: https://doi.org/10.1007/s10946-020-09929-y

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