Optical absorption in boron clusters B6 and B 6 +: A first principles configuration interaction singles approach

R. Shinde*, Alok Shukla

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

4 Citations (Scopus)

Abstract

The linear optical absorption spectra in neutral boron cluster B6 and cationic B6 + 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.
Original languageEnglish
Article number98
JournalEuropean Physical Journal D. Atomic, Molecular, Optical and Plasma Physics
Volume67
Early online date7 May 2013
DOIs
Publication statusPublished - 2013
Externally publishedYes

Keywords

  • n/a OA procedure

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