Search results for "ESA"
showing 10 items of 11914 documents
Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties
2014
An analytic scheme is presented for the evaluation of first derivatives of the energy for a unitary group based spin-adapted coupled cluster (CC) theory, namely, the combinatoric open-shell CC (COSCC) approach within the singles and doubles approximation. The widely used Lagrange multiplier approach is employed for the derivation of an analytical expression for the first derivative of the energy, which in combination with the well-established density-matrix formulation, is used for the computation of first-order electrical properties. Derivations of the spin-adapted lambda equations for determining the Lagrange multipliers and the expressions for the spin-free effective density matrices for…
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…
Theory of quadrupole detection fourier transform-ion cyclotron resonance
1991
Abstract The theoretical basis of the recently introduced quadrupole detection Fourier transform-ion cyclotron resonance technique is developed by use of the concept of image charges induced in the detection electrodes. The appearance of resonances at frequencies 2ω+, 2ω−, (ω+ + ω−) and (ω+ − ω−) is explained. The new method is compared with the standard (dipole) detection scheme. Techniques are suggested allowing the simultaneous determination of all resonance frequencies ω+ (perturbed, or reduced, cyclotron frequency), ω− (magnetron frequency) and ωz (trapping frequency).
Magnetic exchange interaction in clusters of orbitally degenerate ions. I. Effective Hamiltonian
2001
Abstract A new effective Hamiltonian is reported for the kinetic exchange between two arbitrary terms 2S A +1 Λ A and 2S B +1 Λ B that can be ground or excited in octahedrally coordinated transition metal ions. This Hamiltonian is applicable to both homo- and heterometallic clusters. For the homonuclear cluster the resonance part of the effective Hamiltonian is also presented for the case when one of the ions is excited. The operator part of the exchange Hamiltonian contains symmetry adapted products of the cubic irreducible tensors acting in orbital spaces ΛA and ΛB and scalar product of site spin operators. The parameters of the Hamiltonian are defined by the relevant intercenter transfer…
Modelling of thermo-chemical properties over the sub-solidus MgO–FeO binary, as a function of iron spin configuration, composition and temperature
2014
Thermo-chemical properties and T–X phase relations diagram of the (Mg,Fe)O solid solution are modelled using mixing Helmholtz energy, ΔF(T,x)mixing, calculated by quantum mechanical and semi-empirical techniques. The sub-solidus MgO–FeO binary has been explored as a function of composition, with iron either in high-spin (HS) or low-spin (LS) configuration. Only the HS model provides physically sound results at room pressure, yielding a correct trend of cell edge versus composition, whereas LS’s issues are at variance with observations. Mixing Helmholtz energy has been parametrized by the following relationship: ΔF(T,x)mixing = x × y × [U0(T) + U1(T) × (x – y) + U2(T) × (x − y)2]−T × S(x,y)c…
Analysis and parametric sensitivity of the behavior of overshoots in the concentration of a charged adsorbate in the adsorbed phase of charged adsorb…
2003
In this work, an analysis of the parametric sensitivity of the overshoot in the concentration of the adsorbate in the adsorbed phase, which occurs under certain conditions during an ion-exchange adsorption process, is presented and used to suggest practical implications of the concentration overshoot phenomenon on operational policies and configurations of chromatographic columns and finite bath adsorption systems. The results presented in this work demonstrate and explain how the development of an overshoot in the concentration of the adsorbate in the adsorbed phase could be enhanced or suppressed by (i) varying the diffusion coefficient, D3, of the adsorbate relative to the diffusion coef…
Size Dependence of Tracer Diffusion in Supercooled Liquids
1996
We have determined by forced Rayleigh scattering the diffusion coefficients D of several photochromic tracers with van der Waals radii between 0.38 and 8 nm (the largest ones being photolabeled polystyrene micronetworks) in 10 glass-forming liquids at temperatures between the glass temperature Tg and ∼1.2Tg. The results were analyzed in terms of power law plots, D(T) ∝ T/η(T)ξ, where η is the solvent shear viscosity, and temperature shifts, D(T) ∝ T/η(T + ΔT). The shift ΔT was related with the width of the rotational correlation time distribution via the time−temperature superposition principle.
Transport coefficients of n-butane into and through the surface of silicalite-1 from non-equilibrium molecular dynamics study
2009
We have studied coupled heat and mass transfer of n-butane through a membrane of silicalite-1. A description of the surface was given using non-equilibrium thermodynamics, and transport coefficients were determined. Three independent coefficients were found for the whole surface: the resistance to heat transfer, the coupling coefficient and the resistance to mass transfer. These coefficients were defined in stationary state. All resistances are significant, and show that the surface acts as a barrier to transport. A new scheme was devised to find the enthalpy of adsorption, from two particular coupling coefficients, namely the measurable heats of transfer. The method yields the enthalpy of …
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…
1-METHYLCYCLOPROPENE DELAYS RIPENING AND IMPROVES POSTHARVEST QUALITY OF WHITE FLESH LOQUAT
2015
The ethylene inhibitor 1-methylcyclopropene (1-MCP) delayed ripening and improved postharvest fruit quality of loquat (Eriobotrya japonica Lindl.). 1-MCP was used on the white flesh sub-acid loquat cultivars ‘Claudia’ and ‘BRT20’ to evaluate the possible effect on fruit ripening and to prevent negative effects of cold storage, like internal browning and flesh leatheriness. 1-MCP was applied at 2°C for 20 h and concentrations of 1 and 5 μl L-1. After 1-MCP treatment fruit were held at 2°C for 7, 14, and 21 days and then moved to 18°C for 5 days. Fruit flesh firmness, titratable acidity (TA), total soluble content (TSS), weight loss, internal browning and flesh leatheriness were evaluated at …