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A density matrix renormalization group method study of optical properties of porphines and metalloporphines
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10.1063/1.3671946
/content/aip/journal/jcp/136/1/10.1063/1.3671946
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/1/10.1063/1.3671946

Figures

Image of FIG. 1.
FIG. 1.

General structure of FBP. Sites are numbered in bold and transfer integrals (in eV) are given in blue color. Labelling of the sites meso, α and β are also shown in the figure. The system has D2 symmetry and all other bond transfers are given by symmetry.

Image of FIG. 2.
FIG. 2.

A highly accurate scheme for building the porphine structure for DMRG calculations. At every step of the DMRG algorithm, we add two new sites shown by filled circles. Positive integers correspond to the sites of the left block and negative integers to the sites of the right block.

Image of FIG. 3.
FIG. 3.

Electron density and b.o. for the gs of porphine. Charge densities are shown on the left part of the structure while b.o.s are shown on the right part. The site indices and bond indices are given in red and blue, respectively, for half of the system. The symmetry gives value for remaining sites and bonds of the molecule.

Image of FIG. 4.
FIG. 4.

Two possible equilibrium geometries in gs: (a) 18-sites annulenic structure and (b) 20-sites annulenic structure, shown by bold lines.

Image of FIG. 5.
FIG. 5.

Electron density, spin density and b.o.s for the lowest triplet state of porphine. Spin and charge densities are shown on the left part of the structure while b.o.s are shown on the right part. The symmetry gives value for other half of the molecule.

Image of FIG. 6.
FIG. 6.

Tumbling averaged linear polarizability (α) vs q m at three different frequencies.

Tables

Generic image for table
Table I.

Comparison of excitation gaps and transition dipole moments between DMRG and exact calculations in the non-interacting limit. Gaps are given in eV and transition dipoles are in a.u.

Generic image for table
Table II.

Excitation gaps of six low-lying excited states and corresponding transition dipole moments compared with the experimental results for optically allowed states. Calculated oscillator strengths are given in parenthesis. Experimental results are from Ref. 42. The experimental oscillator strengths are normalized with respect to the most intense absorption. The sum of calculated intensity ( + ) for the state 3 and 4 is taken to be unity as they are nearly degenerate and all others are normalized with respect to it. Transition dipole between gs and all excited A states strictly vanishes by symmetry.

Generic image for table
Table III.

Excitation gaps of low-lying excited states and transition dipole moments in triplet manifolds. Note that all the excitations are from B to A space. Experimental results are from references (Ref. 44).

Generic image for table
Table IV.

Comparison of experimental excitation gaps and one-photon intensities with calculated values from DMRG and other techniques. The intensity of the most intense transition in each case is arbitrarily fixed at unity and all other intensities are quoted as fractions of the intensity of this transition and are given in parentheses.

Generic image for table
Table V.

Electron density ρ for gs and difference of electron density δρ for the optically allowed states with respect to gs.

Generic image for table
Table VI.

Bond orders of gs and difference in b.o. for six low-lying states with respect to gs, in the singlet manifold are given. Symmetry space of states are given in parentheses.

Generic image for table
Table VII.

Charge densities on unique sites of metalloporphine for different oxidation states of the metal ion.

Generic image for table
Table VIII.

The variation in b.o.s of the porphine bonds with different oxidation states of the central metal ion. B.o.s of bonds for which the value is not quoted can be obtained by imposing symmetry of the porphine.

Generic image for table
Table IX.

Excitation gaps for singlet-singlet transition of five lowest optically allowed states and transition dipole moments for different metallic charges.

Generic image for table
Table X.

Triplet state energies, T-T gaps and corresponding transition dipole moments of metalloporphine for different oxidation states of metal ions.

Generic image for table
Table XI.

Tumbling averaged THG coefficient γ av in 103 a.u., for different excitation frequencies and oxidation states of the central metal ion.

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/content/aip/journal/jcp/136/1/10.1063/1.3671946
2012-01-06
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A density matrix renormalization group method study of optical properties of porphines and metalloporphines
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/1/10.1063/1.3671946
10.1063/1.3671946
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