<?xml version='1.0' encoding='utf-8'?>
<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>David M. Sherman</dc:creator>
  <dc:date>1987</dc:date>
  <dc:description>&lt;p&gt;&lt;span&gt;A molecular orbital description, based on X&amp;alpha;-Scattered wave calculations on a (FeTiO&lt;/span&gt;&lt;span&gt;10&lt;/span&gt;&lt;span&gt;)&lt;/span&gt;&lt;span&gt;14&amp;minus;&lt;/span&gt;&lt;span&gt;&amp;nbsp;cluster, is given for Fe&lt;/span&gt;&lt;span&gt;2+&lt;/span&gt;&lt;span&gt;&amp;nbsp;&amp;rarr; Ti&lt;/span&gt;&lt;span&gt;4+&lt;/span&gt;&lt;span&gt;&amp;nbsp;charge transfer transitions in minerals. The calculated energy for the lowest Fe&lt;/span&gt;&lt;span&gt;2+&lt;/span&gt;&lt;span&gt;&amp;nbsp;&amp;rarr; Ti&lt;/span&gt;&lt;span&gt;4+&lt;/span&gt;&lt;span&gt;&amp;nbsp;metal-metal charge transfer transition is 18040 cm&lt;/span&gt;&lt;span&gt;&amp;minus;1&lt;/span&gt;&lt;span&gt;&amp;nbsp;in reasonable agreement with energies observed in the optical spectra of Fe-Ti oxides and silicates. As in the case of Fe&lt;/span&gt;&lt;span&gt;2+&lt;/span&gt;&lt;span&gt;&amp;nbsp;&amp;rarr; Fe&lt;/span&gt;&lt;span&gt;3+&lt;/span&gt;&lt;span&gt;&amp;nbsp;charge transfer in mixed-valence iron oxides and silicates, Fe&lt;/span&gt;&lt;span&gt;2+&lt;/span&gt;&lt;span&gt;&amp;nbsp;&amp;rarr; Ti&lt;/span&gt;&lt;span&gt;4+&lt;/span&gt;&lt;span&gt;&amp;nbsp;charge transfer is associated with Fe-Ti bonding across shared polyhedral edges. Such bonding results from the overlap of the Fe(&lt;/span&gt;&lt;i class="EmphasisTypeItalic"&gt;t&lt;/i&gt;&lt;span&gt;&amp;nbsp;&lt;/span&gt;&lt;span&gt;2&lt;i class="EmphasisTypeItalic"&gt;g&lt;/i&gt;&amp;nbsp;&lt;/span&gt;&lt;span&gt;) and Ti(&lt;/span&gt;&lt;i class="EmphasisTypeItalic"&gt;t&lt;/i&gt;&lt;span&gt;&amp;nbsp;&lt;/span&gt;&lt;span&gt;2&lt;i class="EmphasisTypeItalic"&gt;g&lt;/i&gt;&amp;nbsp;&lt;/span&gt;&lt;span&gt;) 3&lt;/span&gt;&lt;i class="EmphasisTypeItalic"&gt;d&lt;/i&gt;&lt;span&gt;&amp;nbsp;orbitals.&lt;/span&gt;&lt;/p&gt;</dc:description>
  <dc:format>application/pdf</dc:format>
  <dc:identifier>10.1007/BF00309811</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Springer</dc:publisher>
  <dc:title>Molecular orbital (SCF-Xα-SW) theory of metal-metal charge transfer processes in minerals - II. Application to Fe&lt;sup&gt;2+&lt;/sup&gt; --&gt; Ti&lt;sup&gt;4+&lt;/sup&gt; charge transfer transitions in oxides and silicates</dc:title>
  <dc:type>article</dc:type>
</oai_dc:dc>