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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

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https://hal.archives-ouvertes.fr/hal-02127222
Contributor : Jean-Philip Piquemal <>
Submitted on : Monday, May 13, 2019 - 12:03:22 PM
Last modification on : Tuesday, December 24, 2019 - 12:40:07 PM

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Christophe Gourlaouen, Jean-Philip Piquemal, Olivier Parisel. [Pb(H2O)]2+ and [Pb(OH)]+: Four-component density functional theory calculations, correlated scalar relativistic constrained-space orbital variation energy decompositions, and topological analysis. Journal of Chemical Physics, American Institute of Physics, 2006, 124 (17), pp.174311. ⟨10.1063/1.2186994⟩. ⟨hal-02127222⟩

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