AUTHOR=Peng Yigeng , Hu Xiaoqing , Wu Yong , Wang Jianguo , Lu Ruifeng , Sisourat Nicolas 

TITLE=Photodissociation of water molecule at short photon wavelengths: Dynamical studies

JOURNAL=Frontiers in Physics

VOLUME=11

YEAR=2023

URL=https://www.frontiersin.org/journals/physics/articles/10.3389/fphy.2023.1098119

DOI=10.3389/fphy.2023.1098119

ISSN=2296-424X

ABSTRACT=<p>In our last study [J. Phys. B At. Mol. Opt. Phys. 54, 125,102 (2021).], we reported the <italic>ab initio</italic> calculation of the full-dimensional potential energy surfaces of water molecule including 9 A’ and 9 A” states in Cs symmetry. In this study, we performed additional non-adiabatic semi-classical studies based on the potential energy surfaces. Our simulation successfully repeated the near picosecond lifetime of the <inline-formula id="inf1"><mml:math id="m1" xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msup><mml:mover accent="true"><mml:mi mathvariant="bold-italic">F</mml:mi><mml:mo>∼</mml:mo></mml:mover><mml:mn mathvariant="bold">1</mml:mn></mml:msup><mml:msup><mml:mi mathvariant="bold-italic">A</mml:mi><mml:mo>′</mml:mo></mml:msup></mml:mrow></mml:math></inline-formula> state measured by time resolved photo-electron spectra experiment [Chinese J. Chem. Phys. <bold>32</bold>, 53 (2019)]. We also determined the dissociation branching ratio including H + OH(X, A), H + H + O and H<sub>2</sub>+O channels. In addition, the reaction path corresponding to H<sub>2</sub>+O (<sup>1</sup>S) channel is clearly marked out, which is found in recent free-electron laser experiment [Nat. Commun. <bold>12</bold>, 6,303 (2021)].</p>