Water-dimer stability and its fullerene encapsulations

Filip Uhlik, Zdeněk Slanina, Shyi Long Lee, Bo Cheng Wang, Ludwik Adamowicz, Shigeru Nagase

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

The water-dimer thermodynamics is recomputed, combining the dimerization potential-energy change evaluated from the G3 theory (.5.142 kcal/mol, almost equal to the recently observed term) and the an harmonic partition functions from the MP2 = FC/6-3111++G∗∗ approach. The combined treatment reproduces the observed terms basically within possible experimental errors. Thus, the calculated thermodynamic characteristics are recommended for wider use and applied to the issue of temperature increase of clustering degree in the saturated steam, confirming the temperature enhancement also in the an harmonic regime and hence pointing out higher-temperature region to spectroscopy interest and also for the water-dimer encapsulations into fullerene cages like (H2O)2@C60 and (H2O)2@C84. The results also have some significance for the atmospheric greenhouse effect.

Original languageEnglish (US)
Pages (from-to)959-964
Number of pages6
JournalJournal of Computational and Theoretical Nanoscience
Volume12
Issue number6
DOIs
StatePublished - Apr 1 2015

Keywords

  • (HO)@C
  • Clusters in saturated vapors
  • Greenhouse effect
  • Non-metallic fullerene endohedrals
  • Water dimer

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Computational Mathematics
  • Electrical and Electronic Engineering

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