TY - JOUR
T1 - Exploring the Absorption Spectrum of Simulated Water from MHz to Infrared
AU - Carlson, Shane
AU - Brünig, Florian N.
AU - Loche, Philip
AU - Bonthuis, Douwe Jan
AU - Netz, Roland R.
PY - 2020/7/9
Y1 - 2020/7/9
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85087746770&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.0c04063
DO - 10.1021/acs.jpca.0c04063
M3 - Article
C2 - 32525677
AN - SCOPUS:85087746770
SN - 1089-5639
VL - 124
SP - 5599
EP - 5605
JO - The Journal of Physical Chemistry A
JF - The Journal of Physical Chemistry A
IS - 27
ER -