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Issue 4, 2014
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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

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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.

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

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Article information


Submitted
09 Oct 2013
Accepted
13 Nov 2013
First published
15 Nov 2013

This article is Open Access

Phys. Chem. Chem. Phys., 2014,16, 1314-1318
Article type
Communication

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

L. Jiang, S. Sun, N. Heine, J. Liu, T. I. Yacovitch, T. Wende, Z. Liu, D. M. Neumark and K. R. Asmis, Phys. Chem. Chem. Phys., 2014, 16, 1314
DOI: 10.1039/C3CP54250E

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