<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Ramanantoanina, Harry</dc:creator>
  <dc:creator>Gruden-Pavlović, Maja</dc:creator>
  <dc:creator>Zlatar, Matija</dc:creator>
  <dc:creator>Daul, Claude</dc:creator>
  <dc:date>2012-03-28</dc:date>
  <dc:description xmlns:ns0="xml" ns0:lang="en">The fullerene anion, C₆₀⁻, within the &lt;em&gt;I&lt;/em&gt;&lt;sub&gt;&lt;em&gt;h&lt;/em&gt;&lt;/sub&gt; point group, is a spherical molecule subject to the T ⊗ h Jahn–Teller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely &lt;em&gt;D&lt;/em&gt;&lt;sub&gt;5&lt;em&gt;d&lt;/em&gt;&lt;/sub&gt;, &lt;em&gt;D&lt;/em&gt;&lt;sub&gt;3&lt;em&gt;d&lt;/em&gt;&lt;/sub&gt;, and &lt;em&gt;D&lt;/em&gt;&lt;sub&gt;2&lt;em&gt;h&lt;/em&gt;&lt;/sub&gt;. The last one completely removes the electronic degeneracy, whereas &lt;em&gt;D&lt;/em&gt;&lt;sub&gt;5&lt;em&gt;d&lt;/em&gt;&lt;/sub&gt; and &lt;em&gt;D&lt;/em&gt;&lt;sub&gt;3&lt;em&gt;d&lt;/em&gt;&lt;/sub&gt; structures are subject to further JT distortion, leading to &lt;em&gt;C&lt;/em&gt;&lt;sub&gt;2&lt;em&gt;h&lt;/em&gt;&lt;/sub&gt; minimum energy structure. The multideterminantal density functional theory approach was applied to calculate the JT parameters for all seven different structures of lower symmetry. The multimode problem in this system was addressed using the intrinsic distortion path method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the particular low symmetry minimum energy conformation. Results obtained by both methods are consistent and give direct insight into the coupling of electronic distribution and nuclear movements in C₆₀⁻</dc:description>
  <dc:format>application/pdf</dc:format>
  <dc:identifier>https://folia.unifr.ch/global/documents/302397</dc:identifier>
  <dc:identifier>https://folia.unifr.ch/documents/302397/files/dau_dft.pdf</dc:identifier>
  <dc:identifier>https://folia.unifr.ch/documents/302397/files/dau_dft_sm.pdf</dc:identifier>
  <dc:language>eng</dc:language>
  <dc:relation>info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.24080</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>License undefined</dc:rights>
  <dc:source>International Journal of Quantum Chemistry. - 2013, vol. 113, no. 6, p. 802-807</dc:source>
  <dc:subject xmlns:ns1="xml" ns1:lang="en">multideterminantal DFT</dc:subject>
  <dc:subject xmlns:ns2="xml" ns2:lang="en">Jahn Teller effect</dc:subject>
  <dc:subject xmlns:ns3="xml" ns3:lang="en">fullerene anion</dc:subject>
  <dc:subject xmlns:ns4="xml" ns4:lang="en">multimode problem</dc:subject>
  <dc:subject xmlns:ns5="xml" ns5:lang="en">intrinsic distortion path</dc:subject>
  <dc:subject>info:eu-repo/classification/udc/54</dc:subject>
  <dc:title xmlns:ns6="xml" ns6:lang="en">Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion</dc:title>
  <dc:type>http://purl.org/coar/resource_type/c_6501</dc:type>
</oai_dc:dc>