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Electronic structure of TiCl 4
Author(s) -
Ellis D. E.,
Parameswaran T.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560050852
Subject(s) - titanium tetrachloride , eigenvalues and eigenvectors , electronic structure , tin , computational chemistry , electronic band structure , titanium , chemistry , quantum mechanics , atomic physics , materials science , physics , metallurgy
A discrete variational method, based on the Slater statistical exchange approximation, widely used in atomic and solid state theory, is developed and applied to the calculation of the electronic structure of titanium tetrachloride (TiCl 4 ). The full molecular potential is used without recourse to “muffin tin” spherical approximations. Transition energies obtained from one electron energy eigenvalues are compared with optical data.