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Internal vibrations of the Li(NH3)(4)(+) complex analyzed from ab initio, density functional theory, and the classical spring network model
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2008 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 112, no 24, 5323-5326 p.Article in journal (Refereed) Published
Abstract [en]

We report our theoretical findings regarding internal vibrations of the Li(NH3)(4)(+) complex which have been studied using three different methods, namely, a classical spring network model, density functional theory, and ab initio Hartree-Fock plus Moller-Plesset correlation energy correction truncated at second-order. The equilibrium Li center dot center dot center dot N and N center dot center dot center dot N distances are found to be 2.12 and 3.47 angstrom, respectively, in good agreement with the experimental data. The theoretically determined vibrational frequencies of the lowest modes are in good agreement with those extracted from inelastic X-ray scattering measurements. From group theory considerations, the internal vibrations of Li(NH3)(4)(+) complexes resemble those of a tetrahedral object. Further experimental investigation is suggested.

Place, publisher, year, edition, pages
2008. Vol. 112, no 24, 5323-5326 p.
Keyword [en]
li(nh3)(n)(+) n=1-4 clusters, lithium-ammonia solutions, neutron-diffraction, liquid-ammonia, dynamics, molecules, exchange, systems, states
URN: urn:nbn:se:kth:diva-17604DOI: 10.1021/jp801359sISI: 000256738800001ScopusID: 2-s2.0-53349141755OAI: diva2:335648
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Ahuja, Rajeev
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