Solvated electron in (H 2O) 20 - dodecahedral cavity: Calculated stretch frequencies and vertical dissociation energy

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

A highly stable (H2O)20- dodecahedral cluster was identified by applying the density functional theory and 6-311++G** and aug-cc-pVDZ basis sets. This cluster has four non-H-bonding H atoms turned toward cavity and has vertical electron dissociation energy of around 1.32 eV. The examination of singly occupied molecular orbital suggests that the extra electron is located inside of the dodecahedral cage and is surrounded by 20 water molecules. Calculation of OH stretch frequencies suggests intensity maxima at around 2914 cm -1 for inward turned H atoms and around 3073 cm -1 for H-bonded H atoms. The six dangling H atoms (projected outward) show negligible intensity at around 3700 cm -1.

Original languageEnglish (US)
Pages (from-to)85-88
Number of pages4
JournalChemical Physics Letters
Volume401
Issue number1-3
DOIs
StatePublished - Jan 1 2005

All Science Journal Classification (ASJC) codes

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

Fingerprint Dive into the research topics of 'Solvated electron in (H <sub>2</sub>O) <sub>20</sub> <sup>-</sup> dodecahedral cavity: Calculated stretch frequencies and vertical dissociation energy'. Together they form a unique fingerprint.

Cite this