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Optical absorption in boron clusters B6 and B6+ : A first principles configuration interaction approach
07 Sep 2012 | | Contributor(s):: Ravindra L Shinde
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....