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Electronic Spectra of Ti( IV ) in Zeolites: An Ab Initio Approach
Author(s) -
Fois Ettore,
Gamba Aldo,
Tabacchi Gloria
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500153
Subject(s) - time dependent density functional theory , density functional theory , ab initio , spectral line , ab initio quantum chemistry methods , titanium , computational chemistry , electronic structure , chemistry , excitation , charge (physics) , molecular physics , materials science , chemical physics , crystallography , molecule , organic chemistry , physics , quantum mechanics , astronomy
Charge transfer in Ti–zeolites : Model titanium–zeolites containing a single Ti( IV ) tetrahedral species were built and their electronic excitation spectra were calculated (see picture) via time‐dependent density functional theory (TDDFT). A multiple‐band profile was obtained in each case, thus highlighting that the features observed in the UV/Vis spectra are not a direct evidence of chemically different Ti( IV ) sites.