Search results for "Potential"
showing 10 items of 3348 documents
A mutliconfigurational study of low-lying electronic states of KO
1992
Abstract Potential energy curves and spectroscopic parameters of several electronic states of the KO molecule have been calculated using multi-configurational methods. The KO B 2Π state, first time theoretically described, presents a strong avoided crossing with the A 2Π state, and allows for the explanation of the observed fluorescence of the KO molecule. Eleven electronic states have been studied at all the internuclear distances. Effects of complete active space and basis set selections on the results are also analyzed.
Full configuration interaction calculation of BeH adiabatic states.
2008
An all-electron full configuration interaction (FCI) calculation of the adiabatic potential energy curves of some of the lower states of BeH molecule is presented. A moderately large ANO basis set of atomic natural orbitals (ANO) augmented with Rydberg functions has been used in order to describe the valence and Rydberg states and their interactions. The Rydberg set of ANOs has been placed on the Be at all bond distances. So, the basis set can be described as 4s3p2d1f3s2p1d(BeH)+4s4p2d(Be). The dipole moments of several states and transition dipole strengths from the ground state are also reported as a function of the R(Be-H) distance. The position and the number of states involved in sever…
On the relaxation mechanisms of 6-azauracil
2011
The nonadiabatic photochemistry of 6-azauracil has been studied by means of the CASPT2//CASSCF protocol and double-ζ plus polarization ANO basis sets. Minimum energy states, transition states, minimum energy paths, and surface intersections have been computed in order to obtain an accurate description of several potential energy hypersurfaces. It is concluded that, after absorption of ultraviolet radiation (248 nm), two main relaxation mechanisms may occur, via which the lowest (3)(ππ*) state can be populated. The first one takes place via a conical intersection involving the bright (1)(ππ*) and the lowest (1)(nπ*) states, ((1)ππ*/(1)nπ*)(CI), from which a low-energy singlet-triplet crossin…
A study of coronene?coronene association using atom?atom pair potentials
1996
A study of the coronene—coronene association using different interaction potentials based on an atom-atom pair potential proposed by Fraga has been performed. The interaction potentials employed differ in the way the electrostatic and/or dispersion contributions are computed. The influence of both contributions on the geometries predicted for the coronene dimer is discussed in order to analyze the effectiveness of the different interaction potentials. The stationary points found in each interaction energy hypersurface are characterized by calculating the Hessian eigenvalues. Results are discussed in the light of those previously reported for the benzene dimer. Stacked-displaced structures a…
Electrodeposition methods in superheavy element chemistry
2008
To prepare electrodeposition experiments with superheavy elements (SHE), their homologs were investigated. In the experiments, various electrode materials and electrolytes were used. Critical potentials (E crit ) where the electrodeposition starts and potentials for the deposition of 50% of the atoms in solution (E 50% ) were determined. Underpotential deposition was observed in most cases. An electrolytic cell for a fast electrochemical deposition was developed and the time for the deposition of 50% of the atoms in solution (t 50% ) was determined. Short lived α-emitting isotopes were produced at Gesellschaft fur Schwerionenforschung (GSI), Darmstadt, transferred to the aqueous phase with …
Contact Potentials, Fermi Level Equilibration, and Surface Charging.
2016
This article focuses on contact electrification from thermodynamic equilibration of the electrochemical potential of the electrons of two conductors upon contact. The contact potential difference generated in bimetallic macro- and nanosystems, the Fermi level after the contact, and the amount and location of the charge transferred from one metal to the other are discussed. The three geometries considered are spheres in contact, Janus particles, and core-shell particles. In addition, the force between the two spheres in contact with each other is calculated and is found to be attractive. A simple electrostatic model for calculating charge distribution and potential profiles in both vacuum an…
Convective mass transfer to partially recessed and porous electrodes
2003
Abstract The diffusional problem of a rotating porous electrode has been analysed based on the mass transfer equations for a partially blocked electrode. It is shown that the porous geometry leads to a dependence of the current on rotation rate identical to that corresponding to a coupled diffusion-activated electron transfer mechanism. The apparent rate constant, however, is related only to the geometry of the porous surface. It is shown that the characteristic diffusional length corresponds to the pore dimension modified by a term including the transition from linear to spherical diffusional geometry at the pore entrance. The theory is compared with experimental results for the reduction …
Spatially limited diffusion coupled with ohmic potential drop and/or slow interfacial exchange: a new method to determine the diffusion time constant…
2004
Abstract We have analyzed chronoamperometric curves, I ( t ), after small-amplitude potential steps Δ E (PITT technique) for the model of linear diffusion of a species inside an electroactive film, taking into account ohmic effects in the external media (solution and electrode) as well as a finite rate of the interfacial exchange. For its short-time interval, t ≪ τ d ( τ d is the diffusion time constant, corresponding to unlimited diffusion from the interface), three approximate analytical expressions have been proposed. One of these represents an interpolation formula between the value of the current at the start of the diffusion process, I (0)=Δ E / R ext (after the end of the EDL chargin…
A current source density analysis of field potentials evoked in slices of visual cortex
1987
The method of one-dimensional current source density (CSD) analysis was applied to field potentials recorded from 350 microns thick slices of the primary visual cortex of rats and cats. Field potentials were elicited by stimulation of the white matter and recorded along trajectories perpendicular to the cortical layers at spatial intervals of 25 to 50 microns. The resulting CSD distributions resembled closely those recorded from the cat visual cortex "in vivo". The responses with the shortest latency were distinct sinks in layers IV and VI probably reflecting monosynaptic EPSP's from specific thalamic afferents. From layer IV activity was relayed along three major routes: 1. to the supragra…
An MO study of neutral C8 high-symmetry clusters
1997
Abstract Highly symmetric octacarbon clusters, i.e. a cube (O h ), a twisted cube (T d ), a tricyclic cage (C 3v ) and a planar (D 4h ) structure, were fully optimized at the HF, B3LYP and MP2(Full) levels of theory. These stationary points were shown to be local minima on the potential energy surface by frequency calculations. The stability of these clusters compared to the cyclic planar (C 4h ) ground state was found to be strongly dependent on the level of theory. MP2(Full) calculations suggest that cubic C 8 is a local minimum, its energy being 273 kJ/mol higher than the ground state. Structural parameters and fundamental vibrations are presented.