Journal article
Comparison of standard and damped response formulations of magnetic circular dichroism
In
Journal of Chemical Physics
—
2011, Volume 135, Issue 2, pp. 024112
From
Lundbeck Foundation Center for Theoretical Chemistry, Department of Chemistry, University of Aarhus, DK-8000 Århus C, Denmark. tkjaergaardchem@gmail.com1
Abstract
We apply damped response theory to the phenomenon of magnetic circular dichroism (MCD), and we investigate how the numerical instability associated with the simulation of the MCD spectrum from individually calculated A and B terms for close lying states can be remedied by the use of damped response theory.
We also present a method for calculating the Faraday A term, formulated as a double residue of the quadratic response function.
| Language: | English |
|---|---|
| Publisher: | American Institute of Physics |
| Year: | 2011 |
| Pages: | 024112 |
| ISSN: | 10897690 and 00219606 |
| Types: | Journal article |
| DOI: | 10.1063/1.3607991 |
| ORCIDs: | Jørgensen, Poul and Coriani, Sonia |
Keywords
