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Notes on simulating two-dimensional Raman and terahertz-Raman signals with a full molecular dynamics simulation approach
Recent developments in two-dimensional (2D) THz-Raman and 2D Raman spectroscopies have created the possibility for quantitatively investigating the role of many dynamic and structural aspects of the molecular system. We explain the significant points for properly simulating 2D vibrational spectrosco...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Crystallographic Association
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4711663/ https://www.ncbi.nlm.nih.gov/pubmed/26798823 http://dx.doi.org/10.1063/1.4932597 |
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author | Ito, Hironobu Jo, Ju-Yeon Tanimura, Yoshitaka |
author_facet | Ito, Hironobu Jo, Ju-Yeon Tanimura, Yoshitaka |
author_sort | Ito, Hironobu |
collection | PubMed |
description | Recent developments in two-dimensional (2D) THz-Raman and 2D Raman spectroscopies have created the possibility for quantitatively investigating the role of many dynamic and structural aspects of the molecular system. We explain the significant points for properly simulating 2D vibrational spectroscopic studies of intermolecular modes using the full molecular dynamics approach, in particular, regarding the system size, the treatment of the thermostat, and inclusion of an Ewald summation for the induced polarizability. Moreover, using the simulation results for water employing various polarization functions, we elucidate the roles of permanent and induced optical properties in determining the 2D profiles of the signal. |
format | Online Article Text |
id | pubmed-4711663 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | American Crystallographic Association |
record_format | MEDLINE/PubMed |
spelling | pubmed-47116632016-01-21 Notes on simulating two-dimensional Raman and terahertz-Raman signals with a full molecular dynamics simulation approach Ito, Hironobu Jo, Ju-Yeon Tanimura, Yoshitaka Struct Dyn ARTICLES Recent developments in two-dimensional (2D) THz-Raman and 2D Raman spectroscopies have created the possibility for quantitatively investigating the role of many dynamic and structural aspects of the molecular system. We explain the significant points for properly simulating 2D vibrational spectroscopic studies of intermolecular modes using the full molecular dynamics approach, in particular, regarding the system size, the treatment of the thermostat, and inclusion of an Ewald summation for the induced polarizability. Moreover, using the simulation results for water employing various polarization functions, we elucidate the roles of permanent and induced optical properties in determining the 2D profiles of the signal. American Crystallographic Association 2015-10-06 /pmc/articles/PMC4711663/ /pubmed/26798823 http://dx.doi.org/10.1063/1.4932597 Text en © 2015 Author(s). 2329-7778/2015/2(5)/054102/21 All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. |
spellingShingle | ARTICLES Ito, Hironobu Jo, Ju-Yeon Tanimura, Yoshitaka Notes on simulating two-dimensional Raman and terahertz-Raman signals with a full molecular dynamics simulation approach |
title | Notes on simulating two-dimensional Raman and terahertz-Raman signals with a full molecular dynamics simulation approach |
title_full | Notes on simulating two-dimensional Raman and terahertz-Raman signals with a full molecular dynamics simulation approach |
title_fullStr | Notes on simulating two-dimensional Raman and terahertz-Raman signals with a full molecular dynamics simulation approach |
title_full_unstemmed | Notes on simulating two-dimensional Raman and terahertz-Raman signals with a full molecular dynamics simulation approach |
title_short | Notes on simulating two-dimensional Raman and terahertz-Raman signals with a full molecular dynamics simulation approach |
title_sort | notes on simulating two-dimensional raman and terahertz-raman signals with a full molecular dynamics simulation approach |
topic | ARTICLES |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4711663/ https://www.ncbi.nlm.nih.gov/pubmed/26798823 http://dx.doi.org/10.1063/1.4932597 |
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