Berlin 2024 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 16: Modeling and Simulation of Soft Matter II
CPP 16.11: Vortrag
Dienstag, 19. März 2024, 12:30–12:45, H 0106
On temperature and coordination effects in liquid water in Raman and infrared spectroscopies: Fingerprinting vibrational frequencies via molecular dynamics — Rodolphe Vuilleumier and •Ari Paavo Seitsonen — Département de Chimie, École Normale Supérieure, Paris
Water is an ubiquitous liquid that has several exotic and anomalous properties. Despite its apparent simple chemical formula, its capability of forming a dynamic network of hydrogen bonds leads to a rich variety of physics. We study [1] the vibrations of water using molecular dynamics simulations, mainly concentrating on the Raman and infrared spectroscopic signatures. We investigate the consequences of the temperature on the vibrational frequencies, and we enter the details of the hydrogen bonding coordination by using restrained simulations in order to gain quantitative insight on the dependence of the frequencies on the neighbouring molecules. Further we consider the differences due to the different methods of solving the electronic structure to evaluate the forces on the ions, and report results on the angular correlations, isotopic mixtures HOD in H2O/D2O and and the dielectric constants in water.
[1] Vibrational spectroscopies in liquid water: on temperature and coordination effects in Raman and infrared spectroscopies, Rodolphe Vuilleumier and Ari Paavo Seitsonen; Condensed Matter Physics 26, 30101 (2023); DOI: 10.5488/CMP.26.33301
Keywords: Water; Vibrational spectroscopy; Molecular dynamics; Machine learning