[Pb(H2O)]2+ and [Pb(OH)]+: Four-component density functional theory calculations, correlated scalar relativistic constrained-space orbital variation energy decompositions, and topological analysis - Archive ouverte HAL
Journal Articles The Journal of Chemical Physics Year : 2006

[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
Laboratoire de chimie théorique
Jean-Philip Piquemal
Laboratoire de chimie théorique
CV
Olivier Parisel
Laboratoire de chimie théorique

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Theoretical and/or physical chemistry

Jean-Philip Piquemal  : Connect in order to contact the contributor

https://hal.science/hal-02127222

Submitted on : Monday, May 13, 2019-12:03:22 PM

Last modification on : Wednesday, May 15, 2024-12:40:28 PM

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hal-02127222 , version 1 (13-05-2019)

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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. The Journal of Chemical Physics, 2006, 124 (17), pp.174311. ⟨10.1063/1.2186994⟩. ⟨hal-02127222⟩

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