0384410 - ÚFCH JH 2013 RIV US eng J - Journal Article
Jagoda-Cwiklik, B. - Cwiklik, Lukasz - Jungwirth, P.
Behavior of the Eigen Form of Hydronium at the Air/Water Interface.
Journal of Physical Chemistry A. Roč. 115, č. 23 (2011), s. 5881-5886. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/08/0114
Institutional research plan: CEZ:AV0Z40400503
Keywords : hydronium * air/water interface * molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.946, year: 2011
DOI: https://doi.org/10.1021/jp110078s

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.

Permanent Link: http://hdl.handle.net/11104/0007255