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Behavior of the Eigen Form of Hydronium at the Air/Water Interface
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SYSNO ASEP 0384410 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Behavior of the Eigen Form of Hydronium at the Air/Water Interface Author(s) Jagoda-Cwiklik, B. (CZ)
Cwiklik, Lukasz (UFCH-W) RID, ORCID
Jungwirth, P. (CZ)Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 23 (2011), s. 5881-5886Number of pages 6 s. Language eng - English Country US - United States Keywords hydronium ; air/water interface ; molecular dynamics Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/08/0114 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000291338800019 DOI 10.1021/jp110078s Annotation Surface affinity of hydronium was explored using umbrella sampling molecular dynamics simulations with a refined polarizable potential. The polarizable interaction potential of H(3)O(+) was reparametrized against accurate ab initio calculations for geometries including a water molecule approaching the Eigen cation from its oxygen side. Although there is no true hydrogen bonding with H(3)O(+) acting as an acceptor, respecting in the force field the very shallow ab initio minimum corresponding to this interaction leads to a decrease in surface propensity of hydronium compared to previous results. Qualitatively, the mild surface affinity and strong surface orientation of hydronium is, nevertheless, robustly predicted by various computational approaches, as well as by spectroscopic experiments. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2013
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