Rich structural topology of the anion formed by the complex of acetonitrile with two water molecules

S. G. Stepanian, L. Adamowicz

Research output: Contribution to journalArticle

Abstract

Ab-initio quantum-mechanical calculations are performed to determine structures and energetic of anions formed by the trimer of an acetonitrile molecule and two water molecules. In total, eight anion configurations corresponding to separate local minima of the anion potential energy surface are identified. All eight anions have positive vertical electron detachment energies. The identified anions belong to the following three categories: dipole-bound anions, anions where the excess electron is suspended between two fragments of the trimer, and solvated covalent anions.

Original languageEnglish (US)
Article number137082
JournalChemical Physics Letters
Volume740
DOIs
StatePublished - Feb 2020

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Keywords

  • Ab-initio calculations
  • Acetonitrile-water complex
  • Dipole bound anion
  • Structural topology

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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