These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. II. Transformed reference via intermediate configuration Kohn-Sham time dependent density functional theory oscillator strengths and magnetic circular dichroism C terms.
    Author: Seth M, Ziegler T.
    Journal: J Chem Phys; 2006 Apr 14; 124(14):144105. PubMed ID: 16626178.
    Abstract:
    An extension of the transformed reference via an intermediate configuration Kohn-Sham time dependent density functional theory (TRICKS-TDDFT) method for calculating the transition energies of molecules with spatially degenerate ground states is proposed that enables oscillator strengths to also be evaluated. The oscillator strengths are calculated starting from a description of the degenerate ground state and the excited states of interest in terms of linear combinations of Slater determinants based upon the F-vectors obtained in the TRICKS-TDDFT calculation. This approach for calculating oscillator strengths can also be applied to several other properties that involve excited states. An example of such a property, the C term of magnetic circular dichroism (MCD), is presented. The new method is illustrated through example calculations of the absorbance and MCD spectra of several octahedral and C(4v) d(5) transition metal complexes. The calculated transition energies and oscillator strengths are somewhat too low and too high, respectively, but these errors are within the range that would normally be expected for TDDFT calculations of this type. The calculations help to resolve some previously unexplained problems with the MCD spectra of the C(4v) complexes.
    [Abstract] [Full Text] [Related] [New Search]