A Microscopic Interpretation of Pump-Probe Vibrational Spectroscopy Using Ab Initio Molecular Dynamics
- Publikationstyp:
- Zeitschriftenaufsatz
- Metadaten:
-
- Autoren
- Dominika Lesnicki
- Marialore Sulpizi
- Autoren-URL
- https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000437811300017&DestLinkType=FullRecord&DestApp=WOS_CPL
- DOI
- 10.1021/acs.jpcb.8b04159
- eISSN
- 1520-5207
- Externe Identifier
- Clarivate Analytics Document Solution ID: GM1FS
- PubMed Identifier: 29799755
- ISSN
- 1520-6106
- Ausgabe der Veröffentlichung
- 25
- Zeitschrift
- JOURNAL OF PHYSICAL CHEMISTRY B
- Paginierung
- 6604 - 6609
- Datum der Veröffentlichung
- 2018
- Status
- Published
- Titel
- A Microscopic Interpretation of Pump-Probe Vibrational Spectroscopy Using Ab Initio Molecular Dynamics
- Sub types
- Article
- Ausgabe der Zeitschrift
- 122
Datenquelle: Web of Science (Lite)
- Andere Metadatenquellen:
-
- Autoren
- Dominika Lesnicki
- Marialore Sulpizi
- DOI
- 10.1021/acs.jpcb.8b04159
- eISSN
- 1520-5207
- ISSN
- 1520-6106
- Ausgabe der Veröffentlichung
- 25
- Zeitschrift
- The Journal of Physical Chemistry B
- Sprache
- en
- Online publication date
- 2018
- Paginierung
- 6604 - 6609
- Datum der Veröffentlichung
- 2018
- Status
- Published
- Herausgeber
- American Chemical Society (ACS)
- Herausgeber URL
- http://dx.doi.org/10.1021/acs.jpcb.8b04159
- Datum der Datenerfassung
- 2023
- Titel
- A Microscopic Interpretation of Pump–Probe Vibrational Spectroscopy Using Ab Initio Molecular Dynamics
- Ausgabe der Zeitschrift
- 122
Datenquelle: Crossref
- Abstract
- What happens when extra vibrational energy is added to water? Using nonequilibrium molecular dynamics simulations, also including the full electronic structure, and novel descriptors, based on projected vibrational density of states, we are able to follow the flow of excess vibrational energy from the excited stretching and bending modes. We find that the energy relaxation, mostly mediated by a stretching-stretching coupling in the first solvation shell, is highly heterogeneous and strongly depends on the local environment, where a strong hydrogen bond network can transport energy with a time scale of 200 fs, whereas a weaker network can slow down the transport by a factor 2-3.
- Addresses
- Institute of Physics , Johannes Gutenberg University Mainz , Staudingerweg 7 , 55099 Mainz , Germany.
- Autoren
- Dominika Lesnicki
- Marialore Sulpizi
- DOI
- 10.1021/acs.jpcb.8b04159
- eISSN
- 1520-5207
- Externe Identifier
- PubMed Identifier: 29799755
- Funding acknowledgements
- High Performance Computing Center (HRLS) Stuttgart: 2DSFG
- Deutsche Forschungsgemeinschaft: TRR146
- Open access
- false
- ISSN
- 1520-6106
- Ausgabe der Veröffentlichung
- 25
- Zeitschrift
- The journal of physical chemistry. B
- Sprache
- eng
- Medium
- Print-Electronic
- Online publication date
- 2018
- Paginierung
- 6604 - 6609
- Datum der Veröffentlichung
- 2018
- Status
- Published
- Datum der Datenerfassung
- 2018
- Titel
- A Microscopic Interpretation of Pump-Probe Vibrational Spectroscopy Using Ab Initio Molecular Dynamics.
- Sub types
- Research Support, Non-U.S. Gov't
- Journal Article
- Ausgabe der Zeitschrift
- 122
Datenquelle: Europe PubMed Central
- Abstract
- What happens when extra vibrational energy is added to water? Using nonequilibrium molecular dynamics simulations, also including the full electronic structure, and novel descriptors, based on projected vibrational density of states, we are able to follow the flow of excess vibrational energy from the excited stretching and bending modes. We find that the energy relaxation, mostly mediated by a stretching-stretching coupling in the first solvation shell, is highly heterogeneous and strongly depends on the local environment, where a strong hydrogen bond network can transport energy with a time scale of 200 fs, whereas a weaker network can slow down the transport by a factor 2-3.
- Autoren
- Dominika Lesnicki
- Marialore Sulpizi
- Autoren-URL
- https://www.ncbi.nlm.nih.gov/pubmed/29799755
- DOI
- 10.1021/acs.jpcb.8b04159
- eISSN
- 1520-5207
- Ausgabe der Veröffentlichung
- 25
- Zeitschrift
- J Phys Chem B
- Sprache
- eng
- Country
- United States
- Paginierung
- 6604 - 6609
- Datum der Veröffentlichung
- 2018
- Status
- Published
- Titel
- A Microscopic Interpretation of Pump-Probe Vibrational Spectroscopy Using Ab Initio Molecular Dynamics.
- Sub types
- Journal Article
- Research Support, Non-U.S. Gov't
- Ausgabe der Zeitschrift
- 122
Datenquelle: PubMed
- Beziehungen:
-