Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+)

Christophe Gourlaouen; Jean-Philip Piquemal; Trond Saue; Olivier Parisel

doi:10.1002/jcc.20329

Journal articles

Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+)

Christophe Gourlaouen ¹ Jean-Philip Piquemal ² Trond Saue ³ Olivier Parisel ²

1 Institut de Chimie de Strasbourg

2 LCT - Laboratoire de chimie théorique

3 GMO - Groupe Méthodes et outils de la chimie quantique (LCPQ)

LCPQ - Laboratoire de Chimie et Physique Quantiques

Keywords : Quantum chemistry Relativistic Density Functional Theory

Domain :

Chemical Sciences / Theoretical and/or physical chemistry

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https://hal.archives-ouvertes.fr/hal-02127159
Contributor : Jean-Philip Piquemal <>
Submitted on : Monday, May 13, 2019 - 11:35:25 AM
Last modification on : Friday, February 28, 2020 - 1:56:03 PM

Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+)

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Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+)

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