Repository: Freie Universität Berlin, Math Department

Exploring the Absorption Spectrum of Simulated Water from MHz to Infrared

Carlson, Shane and Brünig, Florian N. and Loche, Philip and Bonthuis, Douwe Jan and Netz, Roland R. (2020) Exploring the Absorption Spectrum of Simulated Water from MHz to Infrared. The Journal of Physical Chemistry A, 124 (27). pp. 5599-5605. ISSN 1089-5639

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Absorption spectra of liquid water at 300 K are calculated from both classical and density functional theory molecular dynamics simulation data, which together span from 1 MHz to hundreds of THz, agreeing well with experimental data qualitatively and quantitatively over the entire range, including the IR modes, the microwave peak, and the intermediate THz bands. The spectra are decomposed into single-molecular and collective components, as well as into components due to molecular reorientations and changes in induced molecular dipole moments. These decompositions shed light on the motions underlying the librational and translational (hydrogen-bond stretching) bands at 20 and 5 THz, respectively; interactions between donor protons and acceptor lone pair electrons are shown to be important for the line shape in both librational and translational regimes, and in- and out-of-phase librational dimer modes are observed and explored.

Item Type:Article
Subjects:Mathematical and Computer Sciences > Mathematics > Applied Mathematics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics
ID Code:2777
Deposited By: Monika Drueck
Deposited On:23 Feb 2022 14:34
Last Modified:23 Feb 2022 14:34

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