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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 45, 1982 - Issue 2
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Original Articles

Bonding in titanium chloride TiCl4

Aniko E. Foti Chemistry Department, Queen's University, Kingston, Ontario, Canada, K7L 3N6; Chemistry Department, University of Montreal, Montreal, Quebec, H3C 3V1, Canada
,
Vedene H. Smith Jr. Chemistry Department, Queen's University, Kingston, Ontario, Canada, K7L 3N6
&
M.A. Whitehead Chemistry Department, McGill University, Montreal, Quebec, Canada, H3A 2K6
Pages 385-396 | Received 25 Mar 1980, Accepted 17 Sep 1981, Published online: 23 Aug 2006
 
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Abstract

Calculations with the SCF-Xα-SW method show the bonding in TiCl4 to be essentially between Ti d orbitals and Cl p orbitals. The theoretical and experimental HeI photoemission and U.V. absorption spectra are compared, and their interpretation discussed. The results from touching sphere and overlapping sphere calculations illustrate the difference between molecules with polarizing and with bonding d orbitals.

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