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Electronic Structure Analysis of the Ground-State Potential Energy Curve of Be-2

TitleElectronic Structure Analysis of the Ground-State Potential Energy Curve of Be-2
Publication TypeJournal Article
Year of Publication2010
AuthorsSchmidt MW, Ivanic J, Ruedenberg K
Journal TitleJournal of Physical Chemistry A
Volume114
Pages8687-8696
Date Published08/26
ISBN Number1089-5639
Accession NumberISI:000280962400021
KeywordsBENCHMARK CALCULATIONS, beryllium dimer, binding-energy, consistent-field method, DIRECT CONFIGURATION-INTERACTION, douglas-kroll transformation, molecular wave-functions, multiple active spaces, perturbation-theory, variable occupations
Abstract

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.
URL<Go to ISI>://000280962400021
DOI10.1021/Jp101506t