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Water dimer

Localized orbitals

Electronic density

rho = 0.01

Dimer-Monomer(s) density difference

rho_dimer-rho_monomer(s) = +/- 0.001

Dimer total density

Dimer-Monomers density difference

Monomer localized orbital density (OH bond)

Dimer-Monomer density difference

Monomer localized orbital density (lone pair)

Dimer-Monomer lone pair density difference

Calculations were done with G98 (B3LYP/cc-pVTZ) & visualization with MOLEKEL

For details e-mail to: Ferenc BARTHA barthaf@physx.u-szeged.hu