Computation of magnetic circular dichroism by sum-over-states summations
Copyright © 2013 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 34(2013), 18 vom: 05. Juli, Seite 1531-9 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2013
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Fullerenes Pyrroles fullerene C70 115383-22-7 fullerene C60 NP9U26B839 |
| Zusammenfassung: | Copyright © 2013 Wiley Periodicals, Inc. Magnetic circular dichroism (MCD) spectroscopy has been established as a convenient method to study electronic structure, in particular for small symmetric organic molecules. Newer applications on more complex systems are additionally stimulated by the latest availability of precise quantum-chemical techniques for the spectral simulations. In this work, a sum over states (SOS) summation is reexamined as an alternative to the derivative techniques for the MCD modeling. Unlike in previous works, the excited electronic states are calculated by the time-dependent density functional theory (TDDFT). A gradient formulation of the MCD intensities is also proposed, less dependent on the origin choice than the standard expressions. The dependencies of the results on the basis set, number of electronic states, and coordinate origin are tested on model examples, including large symmetric molecules with degenerate electronic states. The results suggest that the SOS/TDDFT approach is a viable and accurate technique for spectral simulation. It may even considerably reduce the computational time, if compared with the traditional MCD computational procedures based on the response theory |
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| Beschreibung: | Date Completed 19.09.2014 Date Revised 11.06.2013 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23277 |