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Excited states of OsO4: A comprehensive time-dependent relativistic density functional theory study

✍ Scribed by Yong Zhang; Wenhua Xu; Qiming Sun; Wenli Zou; Wenjian Liu

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
234 KB
Volume
31
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

A large number of scalar as well as spinor excited states of OsO~4~, in the experimentally accessible energy range of 3–11 eV, have been captured by time‐dependent relativistic density functional linear response theory based on an exact two‐component Hamiltonian resulting from the symmetrized elimination of the small component. The results are grossly in good agreement with those by the singles and doubles coupled‐cluster linear response theory in conjunction with relativistic effective core potentials. The simulated‐excitation spectrum is also in line with the available experiment. Furthermore, combined with detailed analysis of the excited states, the nature of the observed optical transitions is clearly elucidated. It is found that a few scalar states of ^3^T~1~ and ^3^T~2~ symmetries are split significantly by the spin‐orbit coupling. The possible source for the substantial spin‐orbit splittings of ligand molecular orbitals is carefully examined, leading to a new interpretation on the primary valence photoelectron ionization spectrum of OsO~4~. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010

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