ZEKE Photoelectron Spectroscopy of p -Fluorophenol···H 2 S/H 2 O Complexes and Dissociation Energy Measurement Using the Birge–Sponer Extrapolation Method

Revisiting the geometry of nd10 (n+1)s0

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 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 312 KB

## Abstract Hartree–Fock and DFT (B3LYP) nonrelativistic (scalar relativistic pseudopotentials for the metallic cation) and relativistic (molecular four‐component approach coupled to an all‐electron basis set) calculations are performed on a series of six nd^10^ (n+1)s^0^ [M(H~2~O)]^p+^ complexes t