[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

doi:10.1063/1.2186994

Journal articles

[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 ¹ Jean-Philip Piquemal ² Olivier Parisel ²

1 LCT - Laboratoire de chimie théorique

2 LCT - Laboratoire de chimie théorique

Keywords : quantum chemistry Relativistic quantum chemical calculations

Domain :

Chemical Sciences / Theoretical and/or physical chemistry

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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

[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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[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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