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

Acetylene
hydrogen chlorides
Hydrochloric Acid
acetylene
Stretching
Ethylene
ethylene
Gases
vapor phases
Hydrogen
high resolution
estimates
Discrete Fourier transforms
Enthalpy
enthalpy
dissociation
vibration
Temperature
temperature

Keywords

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

ASJC Scopus subject areas

  • Spectroscopy

Cite this

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; Nelander, Bengt.

In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 59, No. 4, 01.03.2003, p. 733-741.

Research output: Contribution to journalArticle

@article{fc1aa7a5004e4cabbbeba4c9b536207d,
title = "On the stability of the hydrogen chloride complexes with ethylene and acetylene. A high resolution gas phase and ab initio study",
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.",
keywords = "Acetylene, Ethylene, Hydrogen halide complexes, Quantum chemical calculations, Stabilities",
author = "Birute Mikulskiene and Alytis Gruodis and Valdas Sablinskas and Bengt Nelander",
year = "2003",
month = "3",
day = "1",
doi = "10.1016/S1386-1425(02)00219-6",
language = "English",
volume = "59",
pages = "733--741",
journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",
issn = "1386-1425",
publisher = "Elsevier",
number = "4",

}

TY - JOUR

T1 - On the stability of the hydrogen chloride complexes with ethylene and acetylene. A high resolution gas phase and ab initio study

AU - Mikulskiene, Birute

AU - Gruodis, Alytis

AU - Sablinskas, Valdas

AU - Nelander, Bengt

PY - 2003/3/1

Y1 - 2003/3/1

N2 - 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.

AB - 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.

KW - Acetylene

KW - Ethylene

KW - Hydrogen halide complexes

KW - Quantum chemical calculations

KW - Stabilities

UR - http://www.scopus.com/inward/record.url?scp=0037371790&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037371790&partnerID=8YFLogxK

U2 - 10.1016/S1386-1425(02)00219-6

DO - 10.1016/S1386-1425(02)00219-6

M3 - Article

C2 - 12609622

AN - SCOPUS:0037371790

VL - 59

SP - 733

EP - 741

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

SN - 1386-1425

IS - 4

ER -