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The Cotton-Mouton effect of gaseous CO2, N2O, OCS, and CS2. A cubic response multiconfigurational self-consistent field study
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
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2001 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 114, no 19, 8372-8381 p.Article in journal (Refereed) Published
Abstract [en]

The hypermagnetizability and the hypermagnetizability anisotropy of CO2, N2O, OCS, and CS2 are computed at a wavelength of 632.8 nm using cubic response theory with multiconfigurational self-consistent field wave functions. The anisotropies of the electric dipole polarizability and of the magnetizability are also obtained. This allows us to study the temperature dependence of the Cotton-Mouton constant for all four molecules and thus to compare to the results of the experimental study by Kling and Huttner [Chem. Phys. Lett. 90, 207 (1984)]. We also assess the importance of pure and zero-point vibrational effects on the relevant molecular properties. In particular, we show that for CO2, OCS, and CS2, the pure vibrational effects to the hypermagnetizability anisotropy can be even more important than the electronic contribution.

Place, publisher, year, edition, pages
2001. Vol. 114, no 19, 8372-8381 p.
Keyword [en]
correlated molecular calculations, coupled-cluster calculations, gaussian-basis sets, frequency-dependent polarizabilities, nuclear shielding polarizabilities, dynamic dipole polarizabilities, magnetic-properties, temperature-dependence, polyatomic-molecules, continuum model
Identifiers
URN: urn:nbn:se:kth:diva-20585ISI: 000168440400019OAI: oai:DiVA.org:kth-20585DiVA: diva2:339281
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Ågren, Hans

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