Interaction In The Ternary Complexes Of HNO3···HCl···H2O - PubMed

Full text links CiteDisplay options Display options Format AbstractPubMedPMID

Abstract

Ternary complexes of HNO(3)···HCl···H(2)O were investigated by ab initio calculations with aug-cc-pVDZ and aug-cc-pVTZ basis sets. The results are analyzed in terms of structures, energetics, and infrared vibrational frequencies. In all minima, neither HNO(3) nor HCl becomes ionized. The contribution of the nonadditivity effect, which is significant for hydrogen-bonded clusters, is bigger for the cyclic structures in which HNO(3) acts as a proton donor to HCl, although the global minimum contains HNO(3) donating its proton to a H(2)O molecule.

© 2011 American Chemical Society

PubMed Disclaimer

Publication types

• Research Support, Non-U.S. Gov't Actions
  • Search in PubMed
  • Search in MeSH
  • Add to Search

MeSH terms

• Hydrochloric Acid / chemistry* Actions
  • Search in PubMed
  • Search in MeSH
  • Add to Search
• Hydrogen Bonding Actions
  • Search in PubMed
  • Search in MeSH
  • Add to Search
• Molecular Structure Actions
  • Search in PubMed
  • Search in MeSH
  • Add to Search
• Nitric Acid / chemistry* Actions
  • Search in PubMed
  • Search in MeSH
  • Add to Search
• Quantum Theory* Actions
  • Search in PubMed
  • Search in MeSH
  • Add to Search
• Spectrophotometry, Infrared Actions
  • Search in PubMed
  • Search in MeSH
  • Add to Search
• Water / chemistry* Actions
  • Search in PubMed
  • Search in MeSH
  • Add to Search

Substances

• Water Actions
  • Search in PubMed
  • Search in MeSH
  • Add to Search
• Nitric Acid Actions
  • Search in PubMed
  • Search in MeSH
  • Add to Search
• Hydrochloric Acid Actions
  • Search in PubMed
  • Search in MeSH
  • Add to Search

LinkOut - more resources

• Full Text Sources

  • American Chemical Society