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Theoretical pressure and dielectric second virial coefficients of CO-Ar

Lopez Cacheiro, Javier; Fernandez, Berta; Rizzo, Antonio; Jansik, Branislav and Pedersen, Thomas LU (2008) In Molecular Physics 106(7). p.881-892
Abstract
Using coupled cluster singles and doubles linear response theory and the d-aug-cc-pVTZ basis set extended with a 3s3p2d1f1g set of midbond functions, the interaction induced electric dipole polarisability surface of the CO-Ar van der Waals complex is computed. Combining this surface with accurate intermolecular potential energy and electric dipole surfaces, the pressure and dielectric second virial coefficients of the complex are calculated by a classical statistical approach. Excellent agreement with experimental results (to within the experimental error bars) is obtained for the pressure second virial coefficient over a range of temperatures. No previous experimental or theoretical investigations have been carried out for the dielectric... (More)
Using coupled cluster singles and doubles linear response theory and the d-aug-cc-pVTZ basis set extended with a 3s3p2d1f1g set of midbond functions, the interaction induced electric dipole polarisability surface of the CO-Ar van der Waals complex is computed. Combining this surface with accurate intermolecular potential energy and electric dipole surfaces, the pressure and dielectric second virial coefficients of the complex are calculated by a classical statistical approach. Excellent agreement with experimental results (to within the experimental error bars) is obtained for the pressure second virial coefficient over a range of temperatures. No previous experimental or theoretical investigations have been carried out for the dielectric second virial coefficient, B-epsilon(T), which is estimated to be about 1.9 cm(6) mol(-1) at room temperature. This value results from a balance of terms due to the interaction induced electric dipole polarisability (predominant at high temperatures) and orientational electric dipole contributions. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
interaction, gas virial coefficient, dielectric virial coefficients, interaction induced electric polarisability, van der Waals complex, induced electric dipole
in
Molecular Physics
volume
106
issue
7
pages
881 - 892
publisher
Taylor & Francis
external identifiers
  • wos:000257148400005
  • scopus:46349097783
ISSN
1362-3028
DOI
10.1080/00268970802001363
language
English
LU publication?
yes
id
e6a460e8-c11c-42d7-9d82-6b9420a9c674 (old id 1186722)
date added to LUP
2008-09-03 16:13:41
date last changed
2017-01-01 05:10:34
@article{e6a460e8-c11c-42d7-9d82-6b9420a9c674,
  abstract     = {Using coupled cluster singles and doubles linear response theory and the d-aug-cc-pVTZ basis set extended with a 3s3p2d1f1g set of midbond functions, the interaction induced electric dipole polarisability surface of the CO-Ar van der Waals complex is computed. Combining this surface with accurate intermolecular potential energy and electric dipole surfaces, the pressure and dielectric second virial coefficients of the complex are calculated by a classical statistical approach. Excellent agreement with experimental results (to within the experimental error bars) is obtained for the pressure second virial coefficient over a range of temperatures. No previous experimental or theoretical investigations have been carried out for the dielectric second virial coefficient, B-epsilon(T), which is estimated to be about 1.9 cm(6) mol(-1) at room temperature. This value results from a balance of terms due to the interaction induced electric dipole polarisability (predominant at high temperatures) and orientational electric dipole contributions.},
  author       = {Lopez Cacheiro, Javier and Fernandez, Berta and Rizzo, Antonio and Jansik, Branislav and Pedersen, Thomas},
  issn         = {1362-3028},
  keyword      = {interaction,gas virial coefficient,dielectric virial coefficients,interaction induced electric polarisability,van der Waals complex,induced electric dipole},
  language     = {eng},
  number       = {7},
  pages        = {881--892},
  publisher    = {Taylor & Francis},
  series       = {Molecular Physics},
  title        = {Theoretical pressure and dielectric second virial coefficients of CO-Ar},
  url          = {http://dx.doi.org/10.1080/00268970802001363},
  volume       = {106},
  year         = {2008},
}