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Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for alkali metal clusters and C60
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.ORCID iD: 0000-0002-6281-868X
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
2007 (English)In: Journal of Computational Methods in Sciences and Engineering, ISSN 1472-7978, E-ISSN 1875-8983, Vol. 7, no 5-6, 475-488 p.Article in journal (Refereed) Published
Abstract [en]

The frequency dependent polarizabilities of closed-shell alkali metal clusters containing up to ten lithium, potassium, and rubidium atoms have been calculated using the linear complex polarization propagator approach in conjunction with Hartree – Fock and Kohn – Sham density functional theory. In combination with polarizabilities for C_{60} from a previous work [J. Chem. Phys. 123, 124312 (2005)], the C_6 dipole-dipole dispersion coefficients for the metal cluster-to-cluster and cluster-to-buckminster fullerene interactions are obtained via the Casimir – Polder relation. The B3PW91 results for the polarizabilities and dispersion interactions of the alkali metal dimers and tetramers are benchmarked against couple cluster calculations, and the whole series of calculations are compared against the corresponding work on sodium clusters [J. Chem. Phys. 125, 124306 (2006)]. The error bars of the reported theoretical results for the C_6 coefficients are estimated to be 8%.

Place, publisher, year, edition, pages
2007. Vol. 7, no 5-6, 475-488 p.
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-12723OAI: oai:DiVA.org:liu-12723DiVA: diva2:16912
Note
Original Publication: Auayporn Jiemchooroj, Bo. E. Sernelius and Patrick Norman, Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for alkali metal clusters and C60, 2007, Journal of Computational Methods in Sciences and Engineering, (7), 5-6, 475-488. Copyright: IOS Press http://iospress.metapress.com/ Available from: 2007-11-16 Created: 2007-11-16 Last updated: 2017-12-14
In thesis
1. Long-range intermolecular dispersion forces and circular dichroism spectra from first-principles calculations
Open this publication in new window or tab >>Long-range intermolecular dispersion forces and circular dichroism spectra from first-principles calculations
2007 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This work presents first-principles calculations of long-range intermolecular dispersion energies between two atoms or molecules and of electronic circular dichroism spectra of chiral molecules. The former is expressed in terms of the C6 dipole-dipole dispersion coefficients Δε, and the latter is given in terms of the extinction coefficient. In a series of publications, the complex linear polarization propagator method has been shown to be a powerful tool to provide accurate ab initio and first-principles density functional theory results. This was the case not only for the C6 dispersion coefficients but also for the electronic circular dichroism at an arbitrary wavelength ranging from the optical to the X-ray regions of the spectrum. The selected samples for the investigation of dispersion interactions in the electronic ground state are the noble gases, n-alkanes, polyacenes, azabenzenes, alkali-metal clusters, and C60. It is found that the values of C6 for the sodium-cluster-to-fullerene interactions are well within the error bars of the experiment. The proposed method can also be used to determine dispersion energies for species in their respective excited electronic states. The C6 dispersion coefficients for the first π → π* excited state of the azabenzene molecules have been obtained with the adopted method in the multiconfiguration self-consistent field approximation. The dispersion energy of the π → π* excited state is smaller than that of the ground state. It is found that the characteristic frequencies ω1 defined in the London approximation of n-alkanes vary in a narrow range which makes it possible to construct a simple structure-to-property relationship based on the number of π-bonds for the dispersion interaction in these saturated compounds. However, this simple approach is not applicable to the interactions of the π-conjugated systems since, depending on the systems, their characteristic frequencies ω1 can vary greatly. In addition, an accomplishment of calculations of the electronic circular dichroism spectra in the near-edge X-ray absorption has been demonstrated.

Place, publisher, year, edition, pages
Institutionen för fysik, kemi och biologi, 2007. 42 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1118
Keyword
van der Waals forces, dispersion forces, dispersion coefficients, polarizability, electronic circular dichroism
National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-10151 (URN)978-91-85831-41-8 (ISBN)
Public defence
2007-10-02, Planck, Fysikhuset, Campus Valla, Linköping University, Linköping, 10:15 (English)
Opponent
Supervisors
Available from: 2007-11-16 Created: 2007-11-16 Last updated: 2013-10-02

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