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Optical absorption in boron clusters B-6 and B-6(+): a first principles configuration interaction singles approach

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Title Optical absorption in boron clusters B-6 and B-6(+): a first principles configuration interaction singles approach
 
Creator SHINDE, R
SHUKLA, A
 
Subject EXCITED-STATE PROPERTIES
AB-INITIO
ELECTRONIC-STRUCTURE
COUPLED-CLUSTER
CHEMISTRY
ANTIAROMATICITY
NANOTUBES
PLANARITY
OLIGOMERS
B-19(-)
 
Description The linear optical absorption spectra in neutral boron cluster B-6 and cationic B-6(+) are calculated using a first principles correlated electron approach. The geometries of several low-lying isomers of these clusters were optimized at the coupled-cluster singles doubles (CCSD) level of theory. With these optimized ground-state geometries, excited states of different isomers were computed using the configuration-interaction singles (CIS) approach. The many-body wavefunctions of various excited states have been analyzed and the nature of optical excitation involved are found to be of collective, plasmonic type. We also benchmark our CIS results against more sophisticated equation-of-motion (EOM) CCSD approach for a few isomers.
 
Publisher SPRINGER
 
Date 2014-10-15T08:23:40Z
2014-10-15T08:23:40Z
2013
 
Type Article
 
Identifier EUROPEAN PHYSICAL JOURNAL D, 67(5)
http://dx.doi.org/10.1140/epjd/e2013-30546-3
http://dspace.library.iitb.ac.in/jspui/handle/100/14674
 
Language en