%0 Journal Article
%J Journal of Physical Chemistry A
%D 2010
%T Electronic Structure Analysis of the Ground-State Potential Energy Curve of Be-2
%A Schmidt, M. W.
%A Ivanic, J.
%A Ruedenberg, K.
%K BENCHMARK CALCULATIONS
%K beryllium dimer
%K binding-energy
%K consistent-field method
%K DIRECT CONFIGURATION-INTERACTION
%K douglas-kroll transformation
%K molecular wave-functions
%K multiple active spaces
%K perturbation-theory
%K variable occupations
%M ISI:000280962400021
%P 8687-8696
%R 10.1021/Jp101506t
%U ://000280962400021
%V 114
%X 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.
%Z 639GWTimes Cited:0Cited References Count:59
%8 08/26
%@ 1089-5639