Nonempirical description of the atmospherically important anionic species. III. Hydrated nitrogen dioxide anions

D. S. Bezrukov, Yu V. Novakovskaya

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

Neutral and negatively charged NO2(H2O)n clusters are simulated at the second order of the Møller-Plesset perturbation theory with 6-31G basis set extended with diffuse and polarization functions on all nuclei. For better reliability, configuration interaction and multiconfiguration self-consistent field calculations with the active spaces, formed by all single and double excitations to the basic determinant, are carried out. The weak binding of a neutral NO2 molecule to water clusters is provided by its coordination to two water molecules, either directly H bonded to each other or joined in an H-bond network via the third molecule. The presence of an excess electron strongly decreases the summary energy of the NO2(H2O)n system, so that its adiabatic affinity exceeds the summary affinity of NO2 and water system, although the excess electron is localized predominantly by NO2 fragment.

Original languageEnglish
Pages (from-to)77-81
Number of pages5
JournalStructural Chemistry
Volume15
Issue number1
DOIs
Publication statusPublished - Feb 2004
Externally publishedYes

Keywords

  • Electron affinity
  • Hydrated anion
  • Nitrogen dioxide
  • Structure
  • Vertical electron detachment

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