| Autor: |
Kjærgaard, Thomas, Kristensen, Kasper, Kauczor, Joanna, Jo\rgensen, Poul, Coriani, Sonia, Thorvaldsen, Andreas J. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 7/14/2011, Vol. 135 Issue 2, p024112, 16p |
| 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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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