DSpace
 

DSpace at IIT Bombay >
IITB Publications >
Review >

Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/100/3131

Title: Large-scale correlated calculations of linear optical absorption and low-lying excited states of polyacenes: pariser-parr-pople hamiltonian
Authors: SONY, P
SHUKLA, A
Issue Date: 2007
Publisher: AMERICAN PHYSICAL SOC
Citation: PHYSICAL REVIEW B,75(15)-
Abstract: 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.
URI: 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
ISSN: 1098-0121
Appears in Collections:Review

Files in This Item:

File Description SizeFormat
324.pdf246.85 kBAdobe PDFView/Open
View Statistics

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

 

Valid XHTML 1.0! DSpace Software Copyright © 2002-2010  Duraspace - Feedback