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  Large amplitude motion in cold monohydrated dihydrogen phosphate anions H2PO4-(H2O): infrared photodissociation spectroscopy combined with ab initio molecular dynamics simulations

Jiang, L., Sun, S.-T., Heine, N., Liu, J.-W., Yacovitch, T. I., Wende, T., et al. (2014). Large amplitude motion in cold monohydrated dihydrogen phosphate anions H2PO4-(H2O): infrared photodissociation spectroscopy combined with ab initio molecular dynamics simulations. Physical Chemistry Chemical Physics, 16(4), 1314-1318. doi:10.1039/C3CP54250E.

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 Creators:
Jiang, Ling1, Author              
Sun, Shou-Tian2, Author
Heine, Nadja1, Author              
Liu, Jian-Wen3, Author
Yacovitch, Tara I.4, Author
Wende, Torsten1, Author              
Liu, Zhi-Feng2, Author
Neumark, Daniel M.4, 5, Author
Asmis, Knut R.1, 6, Author              
Affiliations:
1Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
2Department of Chemistry and Centre for Scientific Modeling and Computation, Chinese University of Hong Kong, Shatin, China , ou_persistent22              
3National Supercomputing Center in Shenzhen, Shenzhen, China, ou_persistent22              
4Department of Chemistry, University of California, Berkeley, USA , ou_persistent22              
5Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, USA , ou_persistent22              
6Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, D-04103 Leipzig, Germany, ou_persistent22              

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 Abstract: The vibrational spectroscopy of monohydrated dihydrogen phosphate anions, H2PO4-(H2O), is studied in the O–H stretching (2700–3900 cm-1) and the fingerprint regions (600–1800 cm-1). Assignment of the experimental infrared multiple photon photodissociation spectra based on the predicted harmonic spectra of energetically low-lying 0 K structures is not conclusive. Ab initio molecular dynamics simulations reveal that the water molecule undergoes large amplitude motion, even at low internal temperatures, and that the dipole time correlation function qualitatively captures the anharmonic effects of the low-barrier isomerization reaction on the infrared intensities.

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Language(s): eng - English
 Dates: 2013-10-092013-11-132013-11-152014
 Publication Status: Published in print
 Pages: 5
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/C3CP54250E
 Degree: -

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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 16 (4) Sequence Number: - Start / End Page: 1314 - 1318 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1