On the stability of the hydrogen chloride complexes with ethylene and acetylene. A high resolution gas phase and ab initio study

Birute Mikulskiene, Alytis Gruodis, Valdas Sablinskas, Bengt Nelander

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The temperature dependencies of the intensities of HCl stretching bands of the hydrogen chloride complexes were used to obtain estimates of the dissociation enthalpies of the two complexes. Quantum chemical calculations on the Hartree Fock and DFT/B3LYP levels of the theory were combined with experimental data to give estimates of the intensities of HCl stretching vibration in the two complexes. The calculated value from the calculations was 760 cm-1, and the value obtained using experimental methods was 625 cm-1.

Original languageEnglish
Pages (from-to)733-741
Number of pages9
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume59
Issue number4
DOIs
Publication statusPublished - Mar 1 2003
Externally publishedYes

    Fingerprint

Keywords

  • Acetylene
  • Ethylene
  • Hydrogen halide complexes
  • Quantum chemical calculations
  • Stabilities

ASJC Scopus subject areas

  • Spectroscopy

Cite this