Computational IR spectroscopy of water: OH stretch frequencies, transition dipoles, and intermolecular vibrational coupling constants
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Choi, Jun-Ho | - |
dc.contributor.author | Cho, Minhaeng | - |
dc.date.accessioned | 2021-09-06T01:39:24Z | - |
dc.date.available | 2021-09-06T01:39:24Z | - |
dc.date.created | 2021-06-18 | - |
dc.date.issued | 2013-05-07 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/103246 | - |
dc.description.abstract | The Hessian matrix reconstruction method initially developed to extract the basis mode frequencies, vibrational coupling constants, and transition dipoles of the delocalized amide I, II, and III vibrations of polypeptides and proteins from quantum chemistry calculation results is used to obtain those properties of delocalized O-H stretch modes in liquid water. Considering the water symmetric and asymmetric O-H stretch modes as basis modes, we here develop theoretical models relating vibrational frequencies, transition dipoles, and coupling constants of basis modes to local water configuration and solvent electric potential. Molecular dynamics simulation was performed to generate an ensemble of water configurations that was in turn used to construct vibrational Hamiltonian matrices. Obtaining the eigenvalues and eigenvectors of the matrices and using the time-averaging approximation method, which was developed by the Skinner group, to calculating the vibrational spectra of coupled oscillator systems, we could numerically simulate the O-H stretch IR spectrum of liquid water. The asymmetric line shape and weak shoulder bands were quantitatively reproduced by the present computational procedure based on vibrational exciton model, where the polarization effects on basis mode transition dipoles and inter-mode coupling constants were found to be crucial in quantitatively simulating the vibrational spectra of hydrogen-bond networking liquid water. (C) 2013 AIP Publishing LLC. | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | AMER INST PHYSICS | - |
dc.subject | ULTRAFAST INFRARED-SPECTROSCOPY | - |
dc.subject | MOLECULAR-DYNAMICS SIMULATION | - |
dc.subject | ECHO CORRELATION SPECTROSCOPY | - |
dc.subject | HYDROGEN-BOND DYNAMICS | - |
dc.subject | LIQUID WATER | - |
dc.subject | AMIDE-I | - |
dc.subject | TEMPERATURE-DEPENDENCE | - |
dc.subject | N-METHYLACETAMIDE | - |
dc.subject | POTENTIAL FUNCTIONS | - |
dc.subject | RAMAN-SPECTRA | - |
dc.title | Computational IR spectroscopy of water: OH stretch frequencies, transition dipoles, and intermolecular vibrational coupling constants | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Choi, Jun-Ho | - |
dc.contributor.affiliatedAuthor | Cho, Minhaeng | - |
dc.identifier.doi | 10.1063/1.4802991 | - |
dc.identifier.scopusid | 2-s2.0-84877783761 | - |
dc.identifier.wosid | 000319289600010 | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL PHYSICS, v.138, no.17 | - |
dc.relation.isPartOf | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.title | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.volume | 138 | - |
dc.citation.number | 17 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.subject.keywordPlus | ULTRAFAST INFRARED-SPECTROSCOPY | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS SIMULATION | - |
dc.subject.keywordPlus | ECHO CORRELATION SPECTROSCOPY | - |
dc.subject.keywordPlus | HYDROGEN-BOND DYNAMICS | - |
dc.subject.keywordPlus | LIQUID WATER | - |
dc.subject.keywordPlus | AMIDE-I | - |
dc.subject.keywordPlus | TEMPERATURE-DEPENDENCE | - |
dc.subject.keywordPlus | N-METHYLACETAMIDE | - |
dc.subject.keywordPlus | POTENTIAL FUNCTIONS | - |
dc.subject.keywordPlus | RAMAN-SPECTRA | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
(02841) 서울특별시 성북구 안암로 14502-3290-1114
COPYRIGHT © 2021 Korea University. All Rights Reserved.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.