Vissza: BarthaF > Kutatás > Water Dimer
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