Electronic Structure Analysis of the Ground-State Potential Energy Curve of Be2

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 114; no. 33; pp. 8687 - 8696
• Main Authors: Schmidt, Michael W, Ivanic, Joseph, Ruedenberg, Klaus
• Format: Journal Article
• Language: English; Japanese
• Published: American Chemical Society 26-08-2010
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp101506t

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-ζ 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 Be2 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.