[Pb(H2O)]2+ and [Pb(OH)]+: Four-component density functional theory calculations, correlated scalar relativistic constrained-space orbital variation energy decompositions, and topological analysis

Christophe Gourlaouen, Jean-Philip Piquemal, Olivier Parisel
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
more » ... itions depend on one and two atomic domains thus providing a meaningful chemical information about the nature of different bondings among the atoms which compose the system. Our algorithms can be applied at any level of theory ͑correlated or uncorrelated wave functions͒. The results reported here, obtained at the Hartree-Fock level in selected molecules, show a good agreement with the chemical picture of molecules and require a low computational cost in comparison with other previously reported decompositions.
doi:10.1063/1.2186994 pmid:16689575 fatcat:6ystwtvgzvba7fvtbi2vceltc4