TITLE

Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: Calculation of B terms

AUTHOR(S)
Seth, Michael; Krykunov, Mykhaylo; Ziegler, Tom; Autschbach, Jochen; Banerjee, Arup
PUB. DATE
April 2008
SOURCE
Journal of Chemical Physics;4/14/2008, Vol. 128 Issue 14, p144105
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Magnetically perturbed time-dependent density functional theory is applied to the calculation of the magnetic circular dichroism (MCD) B terms of closed shell molecules. Two approaches to evaluating B term parameters are described: a sum-over-states–type approach and an approach based on the direct solution of the matrix equations. The advantages and disadvantages and technical challenges of each approach are described. The interpretation of the parameters in terms of ground and excited state perturbations are discussed. Several applications of the methodology are described. Calculations of the MCD of ethene are used to compare the sum-over-states and direct solution approaches and to illustrate the potential for analysis. The other applications involving azabenzes, sulfur-nitrogen heterocycles and quinone molecules are compared with experiment and other theoretical calculations. For the most part, all important features of the observed spectra are reproduced.
ACCESSION #
31696097

 

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics