By Barone V. (ed.)
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Extra resources for Computational Strategies for Spectroscopy
From a complementary point of view, absorption spectra are often recorded to investigate the interactions between a molecule and its environment, and part of these interactions are indeed revealed by modifications of diagnostic molecular vibrations [5, 6]. Measuring absorption and fluorescence spectra is thus one of the first and key steps in many different areas of molecular and biological physics and nanotechnology science. UV–vis absorption and emission are also extremely important from a technological and industrial point of view, as shown, for example, by the huge efforts made in the design of new dyes  or new photovoltaic materials , in the fields of light-emitting diodes  and phototropic materials, or, concerning pharmaceutical research, in the fields of photodynamic therapy  and molecular imaging .
Bloino, V. Barone, J. Phys. Chem. A 2009, 113, 14343. 9. N. Schiccheri, M. Pasquini, G. Piani, G. Pietraperzia, M. Becucci, M. Biczysko, J. Bloino, V. Barone, PCCP 2010, 12, 13547. 10. A. L. Sobolewski, W. Domcke, C. Dedonder-Lardeux, C. Jouvet, Phys. Chem. Chem. Phys. 2002, 4, 1093. 11. G. Piani, L. Rubio-Lago, M. A. Collier, T. N. Kitsopoulos, M. Becucci, J. Phys. Chem. A 2009, 113, 14554. 12. A. C. Legon, Chem. Rev. 1980, 80, 231. 13. J. Laane, J. Chem. Phys. 1969, 50, 776. 14. W. Caminati, S.
Thus, in analogy with the case of pyrrole, a direct dissociation channel exists around the origin of the electronic absorption spectrum, which is quenched by the presence of the S3 ppÃ excited state and finally a new direct reaction channel exists when the dissociative S4 psN–XÃ state is reached. This picture, fully consistent with other experimental evidences, is further corroborated by the very low quantum yield of the second direct reaction channel. This low yield is caused by the competition with the S3 ppÃ state, which is lying just below and is characterized by the very strong quantum yield.