Affiliation:
1. Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA
Abstract
Full potential energy curves, electronic configurations, spectroscopic parameters, dipole moments, and energetics of ground and excited electronic states of TaB and WB were studied using MRCI, MRCI+Q, CCSD(T), and DFT levels of theory.
Funder
Los Alamos National Laboratory
U.S. Department of Energy
Publisher
Royal Society of Chemistry (RSC)