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.
Electro-optical properties from CC2 Calculations: A comparison between theoretical and experimental results / Amedeo, Capobianco; Centore, Roberto; Fusco, Sandra; Andrea, Peluso. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 580:(2013), pp. 126-129. [10.1016/j.cplett.2013.07.004]
Electro-optical properties from CC2 Calculations: A comparison between theoretical and experimental results
CENTORE, ROBERTO;FUSCO, SANDRA;
2013
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
