Adsorption of Methyl Hydroperoxide (CH3OOH) on Water Ice. Theoretical Study with Systematic Assessment of Coordination Modes

Описание

Тип публикации: статья из журнала

Год издания: 2011

Идентификатор DOI: 10.1021/jp112177x

Ключевые слова: Coordination modes, Crystallographic plane, DFT calculation, Low temperatures, Methyl hydroperoxide, Molecular complexes, Oxygen lattice, Proton ordering, Semi-empirical, Surface fragments, Surface models, Systematic assessment, Theoretical study, Water cluster, Water ice, Water ice surfaces, Adsorption, Complexation, Thermodynamic properties, Two dimensional, Ice

Аннотация: The low-temperature interaction between methyl hydroperoxide CH3OOH (MHP) and the hexagonal water ice surface was studied using DFT (BLYP/6-31++G(d,p)) calculations. The structures, energies, and some thermodynamic properties of the molecular complexes between MBP and the water clusters (H2O)(48), (H2O)(56), (H2O)(72) representing Показать полностьюthe surface fragments of the (0001), (10 (1) over bar0), and (11 (2) over bar0) crystallographic planes of the to Pisani's P-ordered model were calculated. The various modes of coordination and intrusion were studied using the extended set (up to 192 points for each plane) of the structures optimized at the semiempirical (PM3) level. The validity of the surface models was verified by the stability of the results obtained in the cluster series (H2O)(11), (n = 48, 72, 192, 216) at the semiempirical level as well as by DFT calculations of selected structures at the BLYP/6-311++G(2d,2p) level.

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Издание

Журнал: JOURNAL OF PHYSICAL CHEMISTRY C

Выпуск журнала: Vol. 115, Is. 18

Номера страниц: 9081-9089

ISSN журнала: 19327447

Место издания: WASHINGTON

Издатель: AMER CHEMICAL SOC

Авторы

  • Ignatov S.K. (N.I. Lobachevsky State University of Nizhny Novgorod)
  • Gand M. (Alfred Wegener Institute for Polar and Marine Research)
  • Schrems O. (Alfred Wegener Institute for Polar and Marine Research)
  • Gadzhiev O.B. (N.I. Lobachevsky State University of Nizhny Novgorod)
  • Razuvaev A.G. (N.I. Lobachevsky State University of Nizhny Novgorod)
  • Kulikov M.Y. (Institute of Applied Physics of RAS,Nizhny Novgorod)
  • Feigin A.M. (Institute of Applied Physics of RAS,Nizhny Novgorod)
  • Petrov A.I. (Siberian Federal University)

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