Reorganization energies in benzene, naphthalene, and anthracene

The Role of Quantum Dynamics in Covalent Bonding – A Comparison of the Thomas-Fermi and Hückel Models

“…Thus, Hückel theory predicts in a qualitatively correct manner that there is an alternation of -bond strengths in conjugated polyenes which accounts for the observed variation of CC bond lengths. In fact, the Hückel-SCF model [27], in which the -parameters are defined to be bond length dependent, while the bond lengths in turn are determined on the basis of the corresponding bond orders in a self-consistent way, has been found to be a useful and reliable computational approach in a number of applications [28][29][30][31][32].…”

Quantitative Description of Electron Transfer Reactions

“…Theoretical approaches to estimate l is are surprisingly few, and the best approach is still a matter of debate. Klimkans and Larsson [21,22] suggested that l is could be calculated in a convenient way from the total energies of the isolated reactant molecules in their ground and excited electronic states. In this section, we adopt this method to calculate l is , and together with the dielectric continuum treatment to obtain l os , we are able to compute the total reorganization energy for the ferrous-ferric self-exchange reaction.…”

“…This energy gap can also be calculated exactly with PBE-GGA using the four-point approach [21,22], provided again that all long-range electrostatic interactions are screened out. The four calculations involve Fe 2 þ in two Fe(H 2 O) 6 …”

Reaction of hydroquinone with hematite

“…2 of [6]). Axial radii used for the λ OS calculations were calculated using center-to-center bond distances from the hydroquinone molecule optimized at the density functional theory level, plus the van der Waals radii for its constituent atoms (carbon = 1.77 Å, oxygen = 1.52 Å, and hydrogen = 1.17 Å [26,27]). Axial radii used were a = 4.29 Å, b = 3.64 Å and c = 1.77 Å.…”