id:"swepub:oai:lup.lub.lu.se:e6a460e8-c11c-42d7-9d82-6b9420a9c674"
Search: id:"swepub:oai:lup.lub.lu.se:e6a460e8-c11c-42d7-9d82-6b9420a9c674" > Theoretical pressur...
- 1 of 1
- Previous record
- Next record
- To hitlist
Theoretical pressure and dielectric second virial coefficients of CO-Ar
- Lopez Cacheiro, Javier (author)
- Fernandez, Berta (author)
- Rizzo, Antonio (author)
- show more...
- Jansik, Branislav (author)
- show less...
- (creator_code:org_t)
- Informa UK Limited, 2008
- 2008
- English.
- In: Molecular Physics. - : Informa UK Limited. - 1362-3028 .- 0026-8976. ; 106:7, s. 881-892
- Journal article (peer-reviewed)
Abstract
Subject headings
Close
- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- interaction
- gas virial coefficient
- dielectric virial coefficients
- interaction induced electric polarisability
- van der Waals complex
- induced electric dipole
Publication and Content Type
- art (subject category)
- ref (subject category)
Find in a library
- Molecular Physics (Search for host publication in LIBRIS)
To the university's database
- 1 of 1
- Previous record
- Next record
- To hitlist
Find more in SwePub
- By the author/editor
- Lopez Cacheiro, ...
- Fernandez, Berta
- Rizzo, Antonio
- Jansik, Branisla ...
- Pedersen, Thomas
- About the subject
-
- NATURAL SCIENCES
- NATURAL SCIENCES
- and Chemical Science ...
- and Theoretical Chem ...
- Articles in the publication
- Molecular Physic ...
- By the university
- Lund University
Search outside SwePub
- Extend your search to:
- Google Book Search
- Google Scholar
Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.
- Copyright © LIBRIS - National Library Systems
- LIBRIS.kb.se
