Role of Dynamical Electron Correlation in the Differences in Bonding Between CaAlH and MgAlH
Overview
Overview
Journal
J Phys Chem A
Publisher
American Chemical Society
Specialty
Chemistry
Date
2021 May 4
PMID
33945285
Authors
Affiliations
Affiliations
Soon will be listed here.
Abstract
The most important factor behind the intriguing differences between the geometries of the M'AlH (M' = Mg, Ca) molecules is shown to be dynamical electron correlation and not intramolecular Coulombic interactions, as previously thought. Spin-coupled generalized valence bond (SCGVB) calculations reveal the different bonding situations in the two molecules at their optimal geometries but do not explain why these geometries differ so much; the solution to this conundrum comes instead from detailed analysis of coupled-cluster (CCSD(T)) energies at model and optimal geometries.
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