title: On the linear and non-linear electronic spectroscopy of chlorophylls: a computational study.
abstract: 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.
authors.affiliation: Institute of Chemical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK. m.j.paterson@hw.ac.uk.
authors.forename: Alicja
authors.initials: A
authors.lastname: Graczyk
authors.forename: Justyna M
authors.initials: JM
authors.lastname: Żurek
authors.forename: Martin J
authors.initials: MJ
authors.lastname: Paterson
mesh_terms: D002734:Chlorophyll / Q000737:chemistry*; D003198:Computer Simulation; D004583:Electrons; D008958:Models, Molecular; D056951:Photoelectron Spectroscopy; D017785:Photons; D011789:Quantum Theory
chemical_list: D002734:Chlorophyll