Shmuel ZilbergYehuda HaasJohn Wiley & Sons, Inc.International Journal of Quantum ChemistryS. Zilberg and Y. Haas, "The electron-pair origin of antiaro- maticity: spectroscopic manifestations," International Journal of Quantum Chemistry, vol. 71, no. 2, pp. 133-145, 1999....
62) The real system׳s pair density is modeled as the uncorrelated value plus a correction: (3)Γ(r→1,r→2)=12ρ(r→1)(ρ(r→2)+hXC(r→1,r→2)) The electron repulsion energy becomes the uncorrelated (Hartree) term, plus an exchange-correlation density functional (XC functional)...
Valence Shell Electron Pair RepulsionValence shell electron pair repulsion, VSEPR, is a super-simple technique for predicting the geometry of atomic centres in molecules and molecular ions: Crucially, atomic centres with VSEPR determined geometry can be joined together into molecular entities like ...
Chemistry is all about molecule formation through the creation or destruction of chemical bonds between atoms and relies on an in-depth understanding of the stability and properties of these molecules. Most of these properties can be traced back to the molecule’s constituents, the atoms. Thus, t...
Recombination of the hole–electron pair takes place at the interface between the two layers, generating electroluminescence [46]. In the structure of a triple-layer OLED, the function of the individual organic layer is distinct and can therefore be optimized independently. Hence, the luminescence ...
In conclusion, we answer the long-standing question of how free charges are generated in polymer:fullerene blends, and how the different steps, from exciton dissociation via charge pair separation to transport, depend on phase morphology and applied bias. We demonstrate that the fate of photogenera...
pair, {CoIII(en)2Br(L)2+; Fe(CN)}, formation leading to product via (i) solvent caged ({CoIIIFeII}, restricted mobility due to RC6H4NH2) and (ii) solvent controlled (electron accepting/donating substituent in aryl ligand concertedly alters the equilibrium: reactantsion pair) ...
Valence-shell electron-pair repulsion (VSEPR) theory origami modelling origami molecular models VSEPR theory molecular geometry chemistry education at both the high school and university levels. We discuss the example of a simple molecular structure predic 0...
Energy decomposition analysis (EDA) is a powerful method that connects the results of accurate quantum chemical calculations with the Lewis electron-pair bonding model. The combination of EDA with natural orbitals for chemical valence (NOCV) links the heuristic Lewis picture with quantitative molecular...
[1]. Radicals can also be formed when acovalent bondis broken if one electron from thebonding pairremains on each atom, a process known as homolytic fission[1]. If A and B indicate two covalently bound atoms (with “:” representing the electron pair), homolytic fission can be written ...