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Title: Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function

Abstract

The structure of liquid water as a function of temperature is explored through the modeling of infrared and Raman spectra along with structural order parameters calculated from classical and quantum molecular dynamics simulations with the MB-pol many-body potential energy function. The magnitude of nuclear quantum effects is also monitored by comparing the vibrational spectra obtained from classical and centroid molecular dynamics, both in intensities and peak positions. The observed changes in spectral activities are shown to reflect changes in the underlying structure of the hydrogen-bond network and are found to be particularly sensitive to many-body effects in the representation of the electrostatic interactions. As a whole, good consensus is found with the experimental spectra, which provides further evidence for the accuracy of MB-pol in predicting the properties of water.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1];  [1]
  1. Univ. of California, San Diego, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1543848
Alternate Identifier(s):
OSTI ID: 1414871
Grant/Contract Number:  
AC02-05CH11231; DEAC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 24; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Reddy, Sandeep K., Moberg, Daniel R., Straight, Shelby C., and Paesani, Francesco. Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function. United States: N. p., 2017. Web. doi:10.1063/1.5006480.
Reddy, Sandeep K., Moberg, Daniel R., Straight, Shelby C., & Paesani, Francesco. Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function. United States. doi:10.1063/1.5006480.
Reddy, Sandeep K., Moberg, Daniel R., Straight, Shelby C., and Paesani, Francesco. Tue . "Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function". United States. doi:10.1063/1.5006480. https://www.osti.gov/servlets/purl/1543848.
@article{osti_1543848,
title = {Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function},
author = {Reddy, Sandeep K. and Moberg, Daniel R. and Straight, Shelby C. and Paesani, Francesco},
abstractNote = {The structure of liquid water as a function of temperature is explored through the modeling of infrared and Raman spectra along with structural order parameters calculated from classical and quantum molecular dynamics simulations with the MB-pol many-body potential energy function. The magnitude of nuclear quantum effects is also monitored by comparing the vibrational spectra obtained from classical and centroid molecular dynamics, both in intensities and peak positions. The observed changes in spectral activities are shown to reflect changes in the underlying structure of the hydrogen-bond network and are found to be particularly sensitive to many-body effects in the representation of the electrostatic interactions. As a whole, good consensus is found with the experimental spectra, which provides further evidence for the accuracy of MB-pol in predicting the properties of water.},
doi = {10.1063/1.5006480},
journal = {Journal of Chemical Physics},
number = 24,
volume = 147,
place = {United States},
year = {2017},
month = {12}
}

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Cited by: 17 works
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