Nitrite ion formation: Nonempirical simulation in terms of cluster model

V. Yu Novakovskaya, D. S. Bezrukov, N. F. Stepanov

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Neutral and negatively charged nitrogen dioxide molecule either individual or involved in a complex duster with up to 50 water molecules is nonempirically simulated in the second order of the Mø11er-Plesset perturbation theory with the unrestricted Hartree-Fock function with the use of atomic basis functions of the 6-314-4-G set and effective fragment potentials for a part of water molecules. The structures corresponding to the local minima of the potential energy surfaces of neutral and anionic dusters are considered, and their dissociation energies are estimated. The geometric parameters of the cavities formed around nitrogen dioxide and its anion in the H-bond network of water dusters are compared. The vertical electron detachment energies of die aniorts and the electron affinities of five parent neutral complex dusters depending on the number of water molecules involved are used for estimating the corresponding energetic characteristicg of infinitely diluted aqueous nitrogen dioxide systems.

Original languageEnglish
Pages (from-to)460-468
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume100
Issue number4 SPEC. ISS.
DOIs
Publication statusPublished - 15 Nov 2004
Externally publishedYes

Keywords

  • Electron affinity
  • Electron localization
  • Nitrogen dioxide anion
  • Vertical electron detachment energy
  • Water duster

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