On the linear and non-linear electronic spectroscopy of chlorophylls: a computational study.

Photochem Photobiol Sci

Institute of Chemical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK.

Published: January 2014

A theoretical analysis of linear and non-linear (two-photon absorption) electronic spectroscopy of all known porphyrinic pigments has been performed using linear and quadratic density functional response theory, with the long-range corrected CAM-B3LYP functional. We found that higher Soret transitions often contain non-Gouterman contributions and that each chlorophyll has the possibility for resonance enhanced TPA in the Soret region, although there is also significant TPA in the Q region.

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http://dx.doi.org/10.1039/c3pp50262gDOI Listing

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