Electrostatic Polarization Is Crucial in Reproducing Cu(I) Interaction Energies and Hydration
نویسندگان
چکیده
منابع مشابه
Electrostatic interaction energies of homogeneous cubic charge distributions
The starting point is the problem of finding the interaction energy of two coinciding homogeneous cubic charge distributions. The brute force method of subdividing the cube into N sub-cubes and doing the sums results in slow convergence because of the Coulomb singularity. Using symmetry and algebra the Coulomb singularities can be eliminated. This leads to an accurate numerical algorithm as wel...
متن کاملHydration Energies of Protonated and Sodiated Thiouracils
Hydration reactions of protonated and sodiated thiouracils (2-thiouracil, 6-methyl-2-thiouracil, and 4-thiouracil) generated by electrospray ionization have been studied in a gas phase at 10 mbar using a pulsed ion-beam high-pressure mass spectrometer. The thermochemical data, ΔH(o)n, ΔS(o)n, and ΔG(o)n, for the hydrated systems were obtained by equilibrium measurements. The water binding energ...
متن کاملMicroscopic and Macroscopic Polarization in C60 Fullerene Clusters as Calculated by an Electrostatic Interaction Model
The dipole-dipole polarizability, R, and the second hyperpolarizability, γ, as well as the corresponding linear and third-order susceptibilities, ø(1) and ø(3), have been calculated for C60 fullerene clusters by a point-dipole interaction (PDI) model. The size dependences of a linear chain, a monolayer film, and a face-centered cubic crystal cluster have been investigated. It is found that the ...
متن کاملElectrostatic interaction in the presence of dielectric interfaces and polarization-induced like-charge attraction.
Electrostatic polarization is important in many nano- and micro-scale physical systems such as colloidal suspensions, biopolymers, and nanomaterials assembly. The calculation of polarization potential requires an efficient algorithm for solving 3D Poisson's equation. We have developed a useful image charge method to rapid evaluation of the Green's function of the Poisson's equation in the prese...
متن کاملEnergies and pressures in viruses: contribution of nonspecific electrostatic interactions.
We summarize some aspects of electrostatic interactions in the context of viruses. A simplified but, within well defined limitations, reliable approach is used to derive expressions for electrostatic energies and the corresponding osmotic pressures in single-stranded RNA viruses and double-stranded DNA bacteriophages. The two types of viruses differ crucially in the spatial distribution of thei...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2011
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp2051933