Theoretical study on the excited and ionized states of titanium tetrachloride

Hiroshi Nakatsuji, Masahiro Ehara, Michael H. Palmer, Martyn F. Guest

Research output: Contribution to journalArticlepeer-review

Abstract

The excitation and ionizationspectra of TiCl4 have been studied theoretically by the symmetry adapted cluster (SAC)/SAC‐CI and multireference CI (MRD‐CI) methods. The calculated spectra show good agreement with the observed spectra. The present results indicate several new assignments for the excitation spectrum. The peaks below 8.0 eV are assigned to valence excitations and those at 9.35 and 10.04 eV are assigned to Rydberg‐type excitations within chlorine ligands. The ordering of the ionized states in the outer valence region is (1t 1)−1 < (3t 2)−1 < (1e)−1 < (2t 2)−1 < (2a 1)−1, which supports the result of earlier Green’s function calculations.

Original languageEnglish
Article number2561
JournalThe Journal of Chemical Physics
Volume97
Issue number4
DOIs
Publication statusPublished - 15 Aug 1992

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