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Title: The Water Dimer II: Theoretical Investigations

Abstract

As the archetype of aqueous hydrogen bonding, the water dimer has been extensively studied by both theory and experiment for nearly seven decades. Here in this article, we present a detailed chronological review of the theoretical advances made using electronic structure methods to address the structure, hydrogen bonding and vibrational spectroscopy of the water dimer, as well as the role of its potential energy surface in the development of classical force fields to describe intermolecular interaction in clusters and the condensed phases of water.

Authors:
 [1];  [2];  [1]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Advanced Computing, Mathematics and Data Division
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division; National Science Foundation (NSF)
OSTI Identifier:
1432507
Grant/Contract Number:  
AC05-76RL01830; 1300723
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Chemical Physics Letters
Additional Journal Information:
Journal Volume: 700; Journal ID: ISSN 0009-2614
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Mukhopadhyay, Anamika, Xantheas, Sotiris S., and Saykally, Richard J. The Water Dimer II: Theoretical Investigations. United States: N. p., 2018. Web. doi:10.1016/j.cplett.2018.03.057.
Mukhopadhyay, Anamika, Xantheas, Sotiris S., & Saykally, Richard J. The Water Dimer II: Theoretical Investigations. United States. doi:10.1016/j.cplett.2018.03.057.
Mukhopadhyay, Anamika, Xantheas, Sotiris S., and Saykally, Richard J. Thu . "The Water Dimer II: Theoretical Investigations". United States. doi:10.1016/j.cplett.2018.03.057.
@article{osti_1432507,
title = {The Water Dimer II: Theoretical Investigations},
author = {Mukhopadhyay, Anamika and Xantheas, Sotiris S. and Saykally, Richard J.},
abstractNote = {As the archetype of aqueous hydrogen bonding, the water dimer has been extensively studied by both theory and experiment for nearly seven decades. Here in this article, we present a detailed chronological review of the theoretical advances made using electronic structure methods to address the structure, hydrogen bonding and vibrational spectroscopy of the water dimer, as well as the role of its potential energy surface in the development of classical force fields to describe intermolecular interaction in clusters and the condensed phases of water.},
doi = {10.1016/j.cplett.2018.03.057},
journal = {Chemical Physics Letters},
number = ,
volume = 700,
place = {United States},
year = {Thu Mar 29 00:00:00 EDT 2018},
month = {Thu Mar 29 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on March 29, 2019
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