Properties of selected diatomics using variational Monte Carlo methods.
Using variational Monte Carlo and highly accurate trial wave functions optimized by Filippi and Umrigar, we calculate a number of molecular properties for the ground state of Li2, Be2, B2, C2, N2, O2, and F2. This is the first time that many of these properties have been computed.
SN Bose National Centre for Basic Sciences, Block JD, Sector III, Salt Lake, Calcutta 700 098, India.
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Datta
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Alexander
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Coldwell