Search results for " Clusters"
showing 10 items of 1091 documents
Molecular modeling studies of interactions between sodium polyacrylate polymer and calcite surface
2013
Abstract The interactions between calcite pigment and sodium polyacrylate dispersing agent, widely used in papermaking as paper coating components, were investigated using classical force field and quantum chemical approaches. The objective was to understand interactions between the calcite surface and sodium polyacrylate polymer at 300 K using molecular dynamics simulations. A quantum mechanical ab initio Hartree–Fock method was also used to obtain detailed information about the sodium polyacrylate polymer structure. The effect of water molecules (moisture) on the interactions was also examined. Calculations showed that molecular weight, branching and the orientation of sodium polyacrylate…
ChemInform Abstract: Imidazolium and Pyridinium Salts - Solvents Influencing the Rate and Direction of the Fries, Beckmann, and Claisen Rearrangement…
2010
The effects of the structural elements of the ionic liquid media on the direction of these rearrangements and the product yields are studied.
Gold assisted oxygen dissociation on a molybdenum-doped CaO(001) surface
2016
Using density functional theory (DFT) calculations, we address the adsorption of O2 and the coadsorption of gold species and oxygen molecules on a Mo-doped CaO(001) surface with 1.25% impurity concentration. With the help of the Born–Haber thermodynamic cycle, the enhanced binding of an oxygen molecule on Ca(Mo)O is attributed to energy gain owing to simultaneous electron transfer from the dopant to the molecule and lattice relaxations. We consider three coadsorption structures for an Au atom and O2 molecule with different Au–O2 distances. The calculations demonstrate that the coadsorption structures take one electron from the dopant and the O–Au–O chain structure is thermodynamically more …
A study of VUV emission and the extracted electron-ion ratio in hydrogen and deuterium plasmas of a filament-driven H−/D− ion source
2019
Vacuum ultraviolet (VUV) emission diagnostics for studying differences of electron impact processes in hydrogen and deuterium plasmas are presented. The method is applied to study a filament driven multicusp arc discharge negative ion source by comparing the VUV-emission intensities of different emission bands and extracted currents of H−/D− ions and electrons. It was found that the ratio of coextracted electrons to extracted ions is four times higher for deuterium than for hydrogen. No significant differences of the VUV-spectra or volumetric rates of ionization, excitation, production of high vibrational states, and dissociation were found between the plasmas of the two isotopes. The volum…
Effective Hamiltonians in Nonrelativistic Quantum Electrodynamics
2021
In this paper, we consider some second-order effective Hamiltonians describing the interaction of the quantum electromagnetic field with atoms or molecules in the nonrelativistic limit. Our procedure is valid only for off-energy-shell processes, specifically virtual processes such as those relevant for ground-state energy shifts and dispersion van der Waals and Casimir-Polder interactions, while on-energy-shell processes are excluded. These effective Hamiltonians allow for a considerable simplification of the calculation of radiative energy shifts, dispersion, and Casimir-Polder interactions, including in the presence of boundary conditions. They can also provide clear physical insights int…
The Diversification of Sicilian Farms: A Way to Sustainable Rural Development
2021
Rural areas still suffer from a lack of sustainable development, and the diversification of farms may be a step in the right direction. The paper provides a detailed picture of the diversification of Sicilian farms into tourism services. Specifically, we propose a simple indicator of localization intensity of agritourism farms and explore their spatial distribution at municipality level. Our study highlights that Sicilian farms rarely diversify into tourism services, despite being situated in attractive areas. That said, some significant spatial clusters of municipalities where agritourism farms are highly concentrated do emerge from the study.
Hartree - Fock simulation of the Ag/MgO interface structure
1996
The atomic and electronic structure of the Ag/MgO interface are calculated using an ab initio Hartree - Fock computer code and a supercell model of a silver monolayer atop three layers of MgO substrate. The band structure, electronic density distribution and densities of states are analysed in detail for isolated and interacting slabs of a metal and MgO. The energetically most favoured adsorption position for Ag atoms is found to be above the O atoms, with the binding energy of 0.20 eV and the equilibrium Ag - O distance of 2.64 A. Neither appreciable charge transfer in the interfacial region, nor considerable population of bonds between the silver monolayer and the insulating substrate tak…
Vibrational population of H 2 + after electroionization of thermal H2
1993
In an ion trap experiment we have determined the vibrational population of the lowest 9 vibrational levels of H2+. We used photodissociation of the trapped molecules by 248 nm light from an excimer laser and the dependence of the photodissociation cross section from the vibrational state. Our results are in good agreement to calculations, which are based on the Franck-Condon principle, but include a variation of the internuclear distance in the transition matrix element.
Hartree-Fock calculations and photoelectron spectra of SSO and NSF
1974
Results from ab initio Hartree-Fock calculations on the ground states of SSO and NSF are reported. The calculations employ large basis sets of Gaussian functions of essentially double zeta quality. The photoelectron spectra of the bent triatomic molecules with 18 valence electrons, i.e. SSO, NSF, O3, SO2, NSCl are compared. Further experimental details of the photoelectron spectrum of SSO are presented and an assignment of the observed ionic states of SSO⊕ is attempted. The calculated dissociation energies, dipole moments and the population analyses are given. The correlation effect is qualitatively discussed in connection with the applicability of Koopmans' theorem for the bent tri-atomic …
Embedded-atom calculations of Auger and x-ray photoemission shifts for metallic elements
1982
Change in self-consistent-field energy density-functional calculations are reported for Auger and core-level binding-energy shifts in sp-bonded metals. The basic model, atom in jellium vacancy, gives good agreement with experiment, especially in the Auger case. The chemical and relaxation contributions to the shifts are discussed, and the extra-atomic response is analyzed in detail, both in position and energy space. The adequacy of the "excited-atom" approach to the energy shifts is discussed. Peer reviewed