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Quadrupole contribution to the third-order optical activity spectroscopy
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10.1063/1.2750342
/content/aip/journal/jcp/127/2/10.1063/1.2750342
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/2/10.1063/1.2750342

Figures

Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

(Color) 2D CP-PE spectra of and dipeptides. From top to bottom, , , and are plotted.

Image of FIG. 3.
FIG. 3.

(Color) 2D CP-PE spectrum of FMO light-harvesting protein complex. From top to bottom, , , and are plotted.

Tables

Generic image for table
Table I.

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.

Generic image for table
Table II.

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.

Generic image for table
Table III.

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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/content/aip/journal/jcp/127/2/10.1063/1.2750342
2007-07-13
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quadrupole contribution to the third-order optical activity spectroscopy
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/2/10.1063/1.2750342
10.1063/1.2750342
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