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[Pb(H2O)]2+ and [Pb(OH)]+: Four-component density functional theory calculations, correlated scalar relativistic constrained-space orbital variation energy decompositions, and topological analysis
2006
Journal of Chemical Physics
Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis [ Pb ( H 2 O ) ] 2 + and [ Pb ( O H ) ] + : Four-component density functional theory calculations, correlated scalar relativistic constrained-space orbital variation energy decompositions, and topological analysis This work describes simple decompositions of the energy of molecular systems according to schemes that partition the three-dimensional space. The components of those decompositions depend on
doi:10.1063/1.2186994
pmid:16689575
fatcat:6ystwtvgzvba7fvtbi2vceltc4