Electronic structure analysis of the ground-state potential energy curve of Be(2).
The recently measured ground-state potential energy curve of the diatomic beryllium molecule is reproduced to within an accuracy of 20 cm(-1) by a full valence configuration interaction calculation based on augmented correlation-consistent double-, triple-, and quadruple-zeta basis sets, followed by a two-tier extrapolation to the complete basis set limit and complemented by a configuration interaction estimate of the core and core-valence correlations. The origin of binding in Be(2) as well as the unusual shape of its potential energy curve is elucidated by an in-depth analysis of the contributions of the various components of this wave function to the bonding process. Beyond the bonding region, the 6/8 London dispersion interaction is recovered.
Schmidt
Michael W
MW
Department of Chemistry and Ames Laboratory (US-DOE), Iowa State University, Ames, Iowa 50011, USA.
Ivanic
Joseph
J
Ruedenberg
Klaus
K
D001608:Beryllium / Q000737:chemistry*; D004583:Electrons; D011789:Quantum Theory
D001608:Beryllium