Simulating the isotropic Raman spectra of O–H stretching mode in liquid H<sub>2</sub>O based on a machine learning potential: the influence of vibrational couplings-Reference-Cited by-同舟云学术

Simulating the isotropic Raman spectra of O–H stretching mode in liquid H₂O based on a machine learning potential: the influence of vibrational couplings

Published:2023 Issue:41 Volume:25 Page:28180-28188
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Shen Hujun¹^ORCID,Shen Xu²,Wu Zhenhua³^ORCID

Affiliation:

1. Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018, China

2. National Center of Technology Innovation for Intelligent Design and Numerical Control, Huazhong University of Science and Technology, Wuhan, 430074, China

3. Department of Big Data and Artificial Intelligence, Guizhou Vocational Technology College of Electronics & Information, Kaili, 556000, China

Abstract

Based on DeePMD simulations, we calculated the isotropic Raman spectra of the O–H stretching mode using the velocity–velocity correlation function (VVCF), showing that this approach can correctly capture the bimodal characteristics of the experimental Raman spectra.

Funder

Guizhou Education University

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP03035K

Reference77 articles.

1. Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D2O

2. Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water