A theoretical investigation on the Cr(H2O)n 0,1+(n=1-4) clusters by density functional theory methods

Ju Guang Han, Jorge A. Morales

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

The first systematic study of the Cr(H2O)n0,1+(n=1-4) series of clusters is herein presented at the level of the unrestricted DFT B3LYP level in conjunction with electron core potential basis sets. The present structures are relevant for laser-induced and laser-ablation syntheses of chromium compounds, and also for fundamental spectroscopy studies of metal-bearing species in the gas phase. Calculated properties include optimal geometries, total energies, bond lengths, bond angles, natural orbital analysis charges, hydration dissociation energies, and HOMO-LUMO gaps inter alia. Present results reveal a strict correlation between the clusters total energy and their spin state. Except for Cr(H2O)40+, the most stable clusters in each Cr(H2O)n0,1+(n=1-4) series are high-spin states. Comparisons with a few available theoretical results show good agreement.

Original languageEnglish
Pages (from-to)55-61
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume756
Issue number1-3
DOIs
StatePublished - Dec 9 2005

Keywords

  • Chromium-water clusters
  • Density functional theory
  • Electron core potential
  • Van der Waals interactions

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