Linear and nonlinear optical properties of expanded porphyrins: a DMRG study
Data(s) |
22/08/2013
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Resumo |
We study absorption spectra and two photon absorption coefficient of expanded porphyrins (EPs) by the density matrix renormalization group (DMRG) technique. We employ the Pariser-Parr-Pople (PPP) Hamiltonian which includes long-range electron-electron interactions. We find that, in the 4n+2 EPs, there are two prominent low-lying one-photon excitations, while in 4n EPs, there is only one such excitation. We also find that 4n+2 EPs have large two-photon absorption cross sections compared to 4n EPs. The charge density rearrangement in the one-photon excited state is mostly at the pyrrole nitrogen site and at the meso carbon sites. In the two-photon states, the charge density rearrangement occurs mostly at the aza-ring sites. In the one-photon state, the C-C bond length in aza rings shows a tendency to become uniform. In the two-photon state, the bond distortions are on C-N bonds of the pyrrole ring and the adjoining C-C bonds which connect the pyrrole ring to the aza or meso carbon sites. |
Formato |
application/pdf application/pdf |
Identificador |
http://eprints.iisc.ernet.in/47435/1/Jour_Phys_Che_A_117-33_7804_2013.pdf http://eprints.iisc.ernet.in/47435/2/Jou_Phy_Che_A_117-33_1_2013.pdf Thomas, Simil and Pati, YA and Ramasesha, S (2013) Linear and nonlinear optical properties of expanded porphyrins: a DMRG study. In: Journal of Physical Chemistry A, 117 (33). pp. 7804-7809. |
Publicador |
American Chemical Society |
Relação |
http://dx.doi.org/10.1021/jp4052352 http://eprints.iisc.ernet.in/47435/ |
Palavras-Chave | #Solid State & Structural Chemistry Unit |
Tipo |
Journal Article PeerReviewed |