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Large-scale correlated calculations of linear optical absorption and low-lying excited states of polyacenes: pariser-parr-pople hamiltonian

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Title Large-scale correlated calculations of linear optical absorption and low-lying excited states of polyacenes: pariser-parr-pople hamiltonian
 
Creator SONY, P
SHUKLA, A
 
Subject polycyclic aromatic-hydrocarbons
charge-transfer transitions
evaporated pentacene films
density-functional theory
2-photon spectroscopy
resonance energies
electronic-structure
thermal evaporation
singlet-states
pi-systems
 
Description We present large-scale correlated calculations of the linear optical absorption spectrum of oligo-acenes containing up to seven benzene rings. For the calculations we used the Pariser-Parr-Pople (PPP) Hamiltonian, along with the configuration interaction (CI) technique at various levels such as the full CI, the quadruple CI, and multireference singles-doubles CI. The role of Coulomb parameters used in the PPP Hamiltonian was examined by considering standard Ohno parameters, as well as a screened set of parameters. A detailed analysis of the many-body character of the important excited states contributing to the linear absorption has also been performed. The results of our calculations have been compared extensively with the theoretical work of other authors, as well as with experiments.
 
Publisher AMERICAN PHYSICAL SOC
 
Date 2011-10-14T12:32:46Z
2011-12-15T09:16:22Z
2011-10-14T12:32:46Z
2011-12-15T09:16:22Z
2007
 
Type Review
 
Identifier PHYSICAL REVIEW B,75(15)-
1098-0121
http://dx.doi.org/10.1103/PhysRevB.75.155208
http://dspace.library.iitb.ac.in/xmlui/handle/10054/13925
http://hdl.handle.net/100/3131
 
Language en