Molecular structures of -methylacetamide and model bacteriochlorophyll molecule. A few side chains of BChl are replaced with methyl groups to reduce the computational cost. Molecule-fixed coordinate systems and the transition dipole vectors are shown.
(Color) 2D CP-PE spectra of and dipeptides. From top to bottom, , , and are plotted.
(Color) 2D CP-PE spectrum of FMO light-harvesting protein complex. From top to bottom, , , and are plotted.
Absolute magnitude of transition dipole and transition quadrupole tensor elements of NMA and BChl molecules. The dimensions of and are and for the amide I vibration of NMA and are and for the electronic transition ( state) of BChl, respectively, where and are the electron charge and the Bohr radius. Molecular coordinate frame is shown in Fig. 1.
Diagonal and cross peak amplitudes associated with the magnetic dipole contribution in Eq. (23) and the quadrupole contribution in Eq. (27). The dimension of is . The dimensions of eight terms in the first column of this table are all identical to so that they can be directly compared with each other.
From the numerically simulated 2D CP-PE spectra of dipeptides (Fig. 2), polypeptides, and FMO complex (Fig. 3), the ratios are calculated and summarized.
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