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EnglishThe coupled cluster CC2 method has been employed for the computation of dipole moments and static first order hyperpolarizability of a large size push–pull molecule with an extended p electron system. The results are critically compared with the outcomes of electro-optical absorption measurements. CC2 ground and excited state dipole moments are slightly overestimated with respect to the experimental ones, but their differences are well reproduced; good agreement has also been found for absorption wavelengths. Sum of state computations of the static first hyperpolarizability highlight the importance of at least two excited states.
| Titolo: | Electro-optical properties from CC2 Calculations: A comparison between theoretical and experimental results | |
| Autori: | ||
| Data di pubblicazione: | 2013 | |
| Rivista: | ||
| Abstract: | The coupled cluster CC2 method has been employed for the computation of dipole moments and static first order hyperpolarizability of a large size push–pull molecule with an extended p electron system. The results are critically compared with the outcomes of electro-optical absorption measurements. CC2 ground and excited state dipole moments are slightly overestimated with respect to the experimental ones, but their differences are well reproduced; good agreement has also been found for absorption wavelengths. Sum of state computations of the static first hyperpolarizability highlight the importance of at least two excited states. | |
| Handle: | http://hdl.handle.net/11386/4101454 | |
| Appare nelle tipologie: | 1.1.2 Articolo su rivista con ISSN |
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