| Autor: |
Kjærgaard T; Lundbeck Foundation Center for Theoretical Chemistry, Department of Chemistry, University of Aarhus, DK-8000 Århus C, Denmark. tkjaergaardchem@gmail.com, Kristensen K, Kauczor J, Jørgensen P, Coriani S, Thorvaldsen AJ |
| Jazyk: |
angličtina |
| Zdroj: |
The Journal of chemical physics [J Chem Phys] 2011 Jul 14; Vol. 135 (2), pp. 024112. |
| DOI: |
10.1063/1.3607991 |
| Abstrakt: |
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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
|
