Which quantum statistics–classical dynamics method is best for water?-Reference-Cited by-同舟云学术

Which quantum statistics–classical dynamics method is best for water?

Published:2020 Issue: Volume:221 Page:350-366
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Benson Raz L.¹²³⁴^ORCID,Trenins George¹²³⁴^ORCID,Althorpe Stuart C.¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry

2. University of Cambridge

3. Cambridge

4. UK

Abstract

We make a systematic comparison of TRPMD, CMD, QCMD and LSC-IVR by calculating the infrared spectrum of water in its gas, liquid and ice phases.

Funder

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/FD/C9FD00077A

Reference57 articles.

1. Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters

2. Coupled-monomers in molecular assemblies: Theory and application to the water tetramer, pentamer, and ring hexamer

3. Time-Domain Calculations of the Polarized Raman Spectra, the Transient Infrared Absorption Anisotropy, and the Extent of Delocalization of the OH Stretching Mode of Liquid Water

4. J. L. Skinner , B. M.Auer and Y.-S.Lin , in Vibrational Line Shapes, Spectral Diffusion, and Hydrogen Bonding in Liquid Water , John Wiley & Sons, Ltd , 2008 , pp. 59–103

5. Robustness of Frequency, Transition Dipole, and Coupling Maps for Water Vibrational Spectroscopy

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