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+) - Archive ouverte HAL Access content directly
Journal Articles Journal of Computational Chemistry Year : 2006

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
Trond Saue
Olivier Parisel

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hal-02127159 , version 1 (13-05-2019)

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Christophe Gourlaouen, Jean-Philip Piquemal, Trond Saue, Olivier Parisel. 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+). Journal of Computational Chemistry, 2006, 27 (2), pp.142-156. ⟨10.1002/jcc.20329⟩. ⟨hal-02127159⟩
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