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

Mikulskiene, Birute; Gruodis, Alytis; Sablinskas, Valdas and Nelander, Bengt LU (2003) In Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 59(4). p.733-741
Abstract
The temperature dependencies of the intensities of the HCl stretching bands of the hydrogen chloride complexes with acetylene and ethylene have been used to obtain estimates of the dissociation enthalpies of the two complexes. Quantum chemical calculations on the Hartree Fock and DFT/B3LYP levels of theory have been combined with experimental data to give estimates of the intensities of the HCl stretching vibration in the two complexes.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Hydrogen halide complexes, Stabilities, Quantum chemical calculations, Ethylene, Acetylene
in
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
volume
59
issue
4
pages
733 - 741
publisher
Elsevier
external identifiers
  • wos:000181570100010
  • pmid:12609622
  • scopus:0037371790
ISSN
1386-1425
DOI
language
English
LU publication?
yes
id
7cf30b9e-d41d-412b-8570-6c5636dd68b2 (old id 132438)
date added to LUP
2007-07-03 14:17:51
date last changed
2018-05-29 09:18:10
@article{7cf30b9e-d41d-412b-8570-6c5636dd68b2,
  abstract     = {The temperature dependencies of the intensities of the HCl stretching bands of the hydrogen chloride complexes with acetylene and ethylene have been used to obtain estimates of the dissociation enthalpies of the two complexes. Quantum chemical calculations on the Hartree Fock and DFT/B3LYP levels of theory have been combined with experimental data to give estimates of the intensities of the HCl stretching vibration in the two complexes.},
  author       = {Mikulskiene, Birute and Gruodis, Alytis and Sablinskas, Valdas and Nelander, Bengt},
  issn         = {1386-1425},
  keyword      = {Hydrogen halide complexes,Stabilities,Quantum chemical calculations,Ethylene,Acetylene},
  language     = {eng},
  number       = {4},
  pages        = {733--741},
  publisher    = {Elsevier},
  series       = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
  title        = {On the stability of the hydrogen chloride complexes with ethylene and acetylene. A high resolution gas phase and ab initio study},
  url          = {http://dx.doi.org/},
  volume       = {59},
  year         = {2003},
}