Hirshfeld charge

Tab. 1.3 Comparison between different sets of atomic point charges for a zwitterionic Gly-Ala dipeptide in aqueous solution. D-RESP electrostatic potential derived charges [12] fitted to all 36 configurations. Hirshfeld average value of the Hirshfeld charges [89c] along the full trajectory, Amber AMBER 1995 force field [86], Gromos GROMOS96 force field [85], The charges of equivalent atoms are imposed to be equal.

In addition to changes in bond energy, a significant amount of charge transfer between the X2O molecules and Pt4 clusters occurs (Table 4). A Hirshfeld charge analysis53,54 of the... 

Fig. 7.4 (a) Frontier orbitals of PSB5. (b) Hirshfeld charges (hydrogens summed into heavy atoms). S, and S2 calculated with LR-TDDFT. (c) Bond lengths in planar optimized S0 (black) and St (dotted) structures. LR-TDDFT values shown with crosses, CASPT2 values from Ref. [80] shown with circles. 

The first product formed from water dissociation at positive electrode potentials is surface-bonded hydroxyl OH. The dipole moment curve shown in Figure 22, the calculated Mulliken en Hirshfeld charges (-0.37 and -0.27, respectively, for OH on both a 13-atom Ag(lll) and a Pt(lll) cluster), and the field dependence of the various binding characteristics, all suggest that OH forms a polar bond with the metal surface, and hence should be viewed upon as a surface hydroxide This is due to the l r orbital which is occupied by... 

Hirshfeld charges may be considered as a soft-boundary version of the Voronoi charges. An ambiguity in the Hirshfeld method is the source of the atomic densities. 

Bultinck, R Ayers, P.W. Fias, S. Tiels, K. Van Alsenoy, C. Uniqueness and basis set dependence of iterative Hirshfeld charges. Ghem. Phys. Lett. 2007, 444, 205. 

In Table 1, we provide the position, velocity, and Hirshfeld charges (for each spin channel), for each atom, as well as for the C2H5, CH2 and CH3 fragments, at the... 

Fig. 8 Evolution of the Hirshfeld charges, during the simulation of the collision between an atom of gold and a butane molecule, with the same parameters as in Fig. 6. Each spin contribution is displayed independently for each atom. The upper curves are for the spin up and spin down Hirshfeld charges on the gold atom. The Carbon Hirshfeld charges start at a value of about two (for both spin up and spin down, making four valence electrons for each carbon atom as expected), and the Hydrogen Hirshfeld charges start at a value of about one half (for both spin up and spin down, making one valence electrons for each hydrogen atom as expected)...

The gold atom has an initial velocity of 1.53 The Hirshfeld charge associated to each atom... 

The sum i runs over all nnmerical integration points in the molecule and the sum over j over all atoms. We designate this type of atomic charge as q and will refer to this as the Hirshfeld charge thronghont the paper. 

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