Exploring the Absorption Spectrum of Simulated Water from MHz to Infrared

Shane Carlson, Florian N. Brünig, Philip Loche, Douwe Jan Bonthuis, Roland R. Netz

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Pages (from-to)5599-5605
Number of pages7
JournalThe Journal of Physical Chemistry A
Issue number27
Publication statusPublished - 9 Jul 2020

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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