Inter- and intra-molecular OH stretching modes of bicarbonate in aqueous solution

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Author listVchirawongkwin V., Kritayakornupong C., Ruangpornvisuti V., Rode B.M.

PublisherElsevier

Publication year2009

JournalJournal of Molecular Structure: THEOCHEM (0166-1280)

Volume number913

Issue number#

Start page236

End page239

Number of pages4

ISSN0166-1280

URLhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-70349451564&doi=10.1016%2fj.theochem.2009.08.001&partnerID=40&md5=97bed3dbb7699b876036fc1c3ec4f8e5

LanguagesEnglish-Great Britain (EN-GB)


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Abstract

The ambiguous assignments of the CO-H stretching (ν1) mode of bicarbonate ion in Raman and IR spectra were clarified based on a careful investigation of hydrogen bonding and its influence on the power spectra evaluated from the velocity autocorrelation functions obtained by an ab initio QMCF MD simulation. The ν1 spectrum includes inter- and intra-molecular OH stretching modes of hydrated bicarbonate ion and is presented together with the other vibrations, namely the symmetric CO stretching (ν3), the C-OH stretching (ν5) and the CO3 out-of-plane deformation (ν8), modes. © 2009 Elsevier B.V. All rights reserved.


Keywords

Bicarbonate ionQMCF molecular dynamicsVelocity autocorrelation functionsVibrational spectrum


Last updated on 2023-18-10 at 07:40