| Decomposing total IR spectra of aqueous systems into solute and solvent contributions: a computational approach using maximally localized Wannier orbitals. | |
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MedLine Citation:
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PMID: 15974755 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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The theoretical principles underpinning the calculation of infrared spectra for condensed-phase systems in the context of ab initio molecular dynamics have been recently developed in literature. At present, most ab initio molecular dynamics calculations are restricted to relatively small systems and short simulation times. In this paper we devise a method that allows well-converged results for infrared spectra from ab initio molecular dynamics simulations using small systems and short trajectories characteristic of simulations typically performed in practice. We demonstrate the utility of our approach by computing the imaginary part of the dielectric constant epsilon"(omega) for H2O and D2O in solid and liquid phases and show that it compares well with experimental data. We further demonstrate that maximally localized Wannier orbitals can be used to separate the individual contributions of different molecular species to the linear spectrum of complex systems. The new spectral decomposition method is shown to be useful in present-day ab initio molecular dynamics calculations to compute the magnitude of the "continuous absorption" generated by excess protons in aqueous solutions with good accuracy even when other species present in the solutions absorb strongly in the same frequency window. |
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Authors:
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Radu Iftimie; Mark E Tuckerman |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 122 ISSN: 0021-9606 ISO Abbreviation: J Chem Phys Publication Date: 2005 Jun |
Date Detail:
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Created Date: 2005-06-24 Completed Date: 2007-01-26 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 214508 Citation Subset: - |
Affiliation:
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Department of Chemistry, New York University, New York, New York 10003, USA. radu.ion.iftimie@umontreal.ca |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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