Theoretical S1 ← S0 Absorption Energies of the Anionic Forms of Oxyluciferin by Variational Monte Carlo and Many-Body Green’s Function Theory
作者： Emanuele Coccia , Daniele Varsano , Leonardo Guidoni
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摘要: The structures of three negatively charged forms (anionic keto-1 and enol-1 dianionic enol-2) oxyluciferin (OxyLuc), which are the most probable emitters responsible for firefly bioluminescence, have been fully relaxed at variational Monte Carlo (VMC) level. Absorption energies S1 ← S0 vertical transition computed using different levels theory, such as TDDFT, CC2, many-body Green’s function theory (MBGFT). use MBGFT, by means Bethe–Salpeter (BS) formalism, on VMC provides results in excellent agreement with value (2.26(8) eV) obtained action spectroscopy experiments form (2.32 eV). To unravel role quality optimized ground-state geometry, BS excitation also CASSCF geometries, inducing a non-negligible blue shift (0.08 0.07 eV forms, respectively) respect to ones. Structural effects analyzed terms over- or undercorrelati...
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