Theoretical pressure and dielectric second virial coefficients of CO-Ar
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1186722
- author
- Lopez Cacheiro, Javier ; Fernandez, Berta ; Rizzo, Antonio ; Jansik, Branislav and Pedersen, Thomas LU
- organization
- publishing date
- 2008
- 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
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- e6a460e8-c11c-42d7-9d82-6b9420a9c674 (old id 1186722)
- date added to LUP
- 2016-04-01 12:28:32
- date last changed
- 2023-01-03 17:00:51
@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}},
keywords = {{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}},
doi = {{10.1080/00268970802001363}},
volume = {{106}},
year = {{2008}},
}