Title: Vibrational spectroscopies in liquid water: on temperature and coordination effects in Raman and infrared spectroscopies
Author(s):

	R. Vuilleumier (Processus d'Activation Sélective par Transfert d'Énergie Uni-électronique ou Radiatif (PASTEUR), Département de Chimie, École Normale Supérieure, Paris Sciences et Lettres (PSL) Research University, Sorbonne Université, Centre Nationale de la Recherche Scientifique (CNRS), F-75005 Paris, France),
	A. P. Seitsonen (Institut für Chemie, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich; Processus d'Activation Sélective par Transfert d'Énergie Uni-électronique ou Radiatif (PASTEUR), Département de Chimie, École Normale Supérieure, Paris Sciences et Lettres (PSL) Research University, Sorbonne Université, Centre Nationale de la Recherche Scientifique (CNRS), F-75005 Paris, France)

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. Here we study 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.

Key words: water, computer simulations, vibrational spectroscopy, molecular dynamics, density functional theory, hydrogen bonds

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