On the protonation of water

A. Bodi, J. Csontos, M. Kállay, S. Borkar, B. Sztáray

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

Imaging photoelectron photoion coincidence (iPEPICO) spectroscopy on isolated water molecules and water dimers establishes a new route to determining the water proton affinity (PA) with unprecedented accuracy. A floating thermochemical cycle constructed from the OH+ and H3O + appearance energies and three other spectroscopic values establishes the water PA as 683.22 ± 0.25 kJ mol-1 at 0 K, which converts to 688.81 ± 0.2 5 kJ mol-1 at room temperature. The experimental results are corroborated by a hierarchy of coupled-cluster calculations up to pentuple excitations and septuple-ζ basis set. Combined with diagonal Born-Oppenheimer and Dirac-Coulomb-Gaunt relativistic corrections, they provide the best theoretical estimate for both the hydronium ion's geometry and a water PA of 683.5 ± 0.4 kJ mol-1 and 689.1 ± 0.4 kJ mol -1 at 0 K and 298.15 K, respectively.

Original languageEnglish
Pages (from-to)3057-3063
Number of pages7
JournalChemical Science
Volume5
Issue number8
DOIs
Publication statusPublished - 2014

Fingerprint

Protonation
Water
Protons
Photoelectrons
Dimers
Spectroscopy
Imaging techniques
Molecules
Geometry
Temperature

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Bodi, A., Csontos, J., Kállay, M., Borkar, S., & Sztáray, B. (2014). On the protonation of water. Chemical Science, 5(8), 3057-3063. https://doi.org/10.1039/c4sc00791c

On the protonation of water. / Bodi, A.; Csontos, J.; Kállay, M.; Borkar, S.; Sztáray, B.

In: Chemical Science, Vol. 5, No. 8, 2014, p. 3057-3063.

Research output: Contribution to journalArticle

Bodi, A, Csontos, J, Kállay, M, Borkar, S & Sztáray, B 2014, 'On the protonation of water', Chemical Science, vol. 5, no. 8, pp. 3057-3063. https://doi.org/10.1039/c4sc00791c
Bodi A, Csontos J, Kállay M, Borkar S, Sztáray B. On the protonation of water. Chemical Science. 2014;5(8):3057-3063. https://doi.org/10.1039/c4sc00791c
Bodi, A. ; Csontos, J. ; Kállay, M. ; Borkar, S. ; Sztáray, B. / On the protonation of water. In: Chemical Science. 2014 ; Vol. 5, No. 8. pp. 3057-3063.
@article{d5e3c9db801541758f2422cc89ec065a,
title = "On the protonation of water",
abstract = "Imaging photoelectron photoion coincidence (iPEPICO) spectroscopy on isolated water molecules and water dimers establishes a new route to determining the water proton affinity (PA) with unprecedented accuracy. A floating thermochemical cycle constructed from the OH+ and H3O + appearance energies and three other spectroscopic values establishes the water PA as 683.22 ± 0.25 kJ mol-1 at 0 K, which converts to 688.81 ± 0.2 5 kJ mol-1 at room temperature. The experimental results are corroborated by a hierarchy of coupled-cluster calculations up to pentuple excitations and septuple-ζ basis set. Combined with diagonal Born-Oppenheimer and Dirac-Coulomb-Gaunt relativistic corrections, they provide the best theoretical estimate for both the hydronium ion's geometry and a water PA of 683.5 ± 0.4 kJ mol-1 and 689.1 ± 0.4 kJ mol -1 at 0 K and 298.15 K, respectively.",
author = "A. Bodi and J. Csontos and M. K{\'a}llay and S. Borkar and B. Szt{\'a}ray",
year = "2014",
doi = "10.1039/c4sc00791c",
language = "English",
volume = "5",
pages = "3057--3063",
journal = "Chemical Science",
issn = "2041-6520",
publisher = "Royal Society of Chemistry",
number = "8",

}

TY - JOUR

T1 - On the protonation of water

AU - Bodi, A.

AU - Csontos, J.

AU - Kállay, M.

AU - Borkar, S.

AU - Sztáray, B.

PY - 2014

Y1 - 2014

N2 - Imaging photoelectron photoion coincidence (iPEPICO) spectroscopy on isolated water molecules and water dimers establishes a new route to determining the water proton affinity (PA) with unprecedented accuracy. A floating thermochemical cycle constructed from the OH+ and H3O + appearance energies and three other spectroscopic values establishes the water PA as 683.22 ± 0.25 kJ mol-1 at 0 K, which converts to 688.81 ± 0.2 5 kJ mol-1 at room temperature. The experimental results are corroborated by a hierarchy of coupled-cluster calculations up to pentuple excitations and septuple-ζ basis set. Combined with diagonal Born-Oppenheimer and Dirac-Coulomb-Gaunt relativistic corrections, they provide the best theoretical estimate for both the hydronium ion's geometry and a water PA of 683.5 ± 0.4 kJ mol-1 and 689.1 ± 0.4 kJ mol -1 at 0 K and 298.15 K, respectively.

AB - Imaging photoelectron photoion coincidence (iPEPICO) spectroscopy on isolated water molecules and water dimers establishes a new route to determining the water proton affinity (PA) with unprecedented accuracy. A floating thermochemical cycle constructed from the OH+ and H3O + appearance energies and three other spectroscopic values establishes the water PA as 683.22 ± 0.25 kJ mol-1 at 0 K, which converts to 688.81 ± 0.2 5 kJ mol-1 at room temperature. The experimental results are corroborated by a hierarchy of coupled-cluster calculations up to pentuple excitations and septuple-ζ basis set. Combined with diagonal Born-Oppenheimer and Dirac-Coulomb-Gaunt relativistic corrections, they provide the best theoretical estimate for both the hydronium ion's geometry and a water PA of 683.5 ± 0.4 kJ mol-1 and 689.1 ± 0.4 kJ mol -1 at 0 K and 298.15 K, respectively.

UR - http://www.scopus.com/inward/record.url?scp=84903744264&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84903744264&partnerID=8YFLogxK

U2 - 10.1039/c4sc00791c

DO - 10.1039/c4sc00791c

M3 - Article

AN - SCOPUS:84903744264

VL - 5

SP - 3057

EP - 3063

JO - Chemical Science

JF - Chemical Science

SN - 2041-6520

IS - 8

ER -