Role of Dynamical Electron Correlation in the Differences in Bonding between CaAlH3 and MgAlH3.
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ABSTRACT: The most important factor behind the intriguing differences between the geometries of the M'AlH3 (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.
SUBMITTER: Penotti FE
PROVIDER: S-EPMC9297285 | biostudies-literature |
REPOSITORIES: biostudies-literature
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