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Wavepacket studies of the water-dimer: insights from exact quantum dynamics

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If you have a question about this talk, please contact Venkat Kapil.

Water is of fundamental importance in every aspect of daily life. As a result, a lot of effort has stood in the community that the study of water complexes and clusters provides an understanding of the important features of the condensed phases. The study of many-body interactions also provide an estimate of the importance of these interactions in liquid water. The water-dimer (H2O-H2O) which is the simplest water cluster has been widely studied even up to a recent past, both theoretically and experimentally. While the intermolecular interaction and vibrational signatures for the cluster have been very accurately described, a less definite characterization of the infrared spectrum stretch region still remains. In the past couple of years, two seperate works were published [1,2] and brought back some issues related to the assignment of structures observed on the low temperature infrared spectrum of the dimer. With the help of ac-curate wavepacket (MCTDH) quantum dynamics simulations on a recent 12D Potential Energy and Dipole Moment Surfaces obtained at the CCSD level of theory, we revisit the water-dimer infrared spectrum in the OH-stretch region and establish the vibrational origin of all the structures observed experimentally. The results highlight the contribution of the ground vibrational and excited rotational states on the spectroscopic signatures and validate prior theoretical description of the system.

[1] B. Zhang et al.Infrared Spectroscopy of Neutral Water Dimer Based on a Tunable Vacuum Ultraviolet Free Electron Laser.J. Phys. Chem. Lett.11, 851–855 (2020).

[2] I. Leon, R. Montero, A. Longarte and J.A. Fernandez. Revisiting the Spectroscopy of Water Dimerin Jets.J. Phys. Chem. Lett.12, 1316–1320 (2021).

This talk is part of the Lennard-Jones Centre series.

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