Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations

A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH₂O, H₂O, HF, F₂, HCN, SiH₄ and H₂S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T)), with affordable pcS‐2 basis set and corresponding complete basis set results, estimated from calculations with the family of polarization‐consistent pcS‐n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and shieldings obtained with the significantly smaller basis sets pcS‐2 and aug‐cc‐pVTZ‐J for the selected set of 37 calculation methods. It was possible to formulate a practical approach of estimating the values of isotropic nuclear magnetic shielding constants at the CCSD(T)/CBS and MP2/CBS levels from affordable CCSD(T)/pcS‐2, MP2/pcS‐2 and DFT/CBS calculations with pcS‐n basis sets. The proposed method leads to a fairly accurate estimation of nuclear magnetic shieldings and considerable saving of computational efforts. Copyright © 2013 John Wiley & Sons, Ltd.     

ERROR ESTIMATES FOR THE TIME DISCRETIZATION FOR NONLINEAR MAXWELL＇S EQUATIONS

This paper is devoted to the study of a nonlinear evolution eddy current model of the type δtB（H） ＋ △↓× （ △↓ × H） =0 subject to homogeneous Dirichlet boundary conditions H × v = 0 and a given initial datum. Here, the magnetic properties of a soft ferromagnet are linked by a nonlinear material law described by B（H）. We apply the backward Euler method for the time discretization and we derive the error estimates in suitable function spaces. The results depend on the nonlinearity of B（H）.     

On the basic transcendental functions appearing in the dielectric tensor of a weakly relativistic Maxwellian plasma

Summary It is shown how to deduce in a straightforward way the class of transcendental functions which appear in the elements of the dielectric tensor of a weakly relativistic thermal plasma. The deduction is made directly from the second form of Trubnikov integrals and is valid for arbitrarily large values of the wave perpendicular refractive index.

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Riassunto Si mostra come sia possibile dedurre in modo molto diretto la famiglia di trascendenti che appare negli elementi della matrice dielettrica di un plasma debolmente relativistico in condizioni di equilibrio termico. Il procedimento parte direttamente dalla così detta seconda forma degli integrali di Trubnikov ed è valido per valori arbitrariamente grandi dell’indice di rifrazione perpendicolare al campo magnetico nel quale è immerso il plasma.

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Резюме Мы показываем, как вывести непосредственным образом класс трансцендентных функций, которые появляются в элементах диэлектрического тензора для слабо релятивистской плазмы в условиях теплового равновесия. Вывод проводится непосредственно из второй формы интегралов Трубникова и справедлив для произвольно больших величин показателя преломления для волны, перпендикулярной магнитному полю, в которое помещена плазма.

     

Existence and stability of modulating pulse-solutions in a phenomenological model of nonlinear optics

Modulating pulse-solutions consist of a pulse-like envelope advancing in the laboratory frame and modulating an underlying spatially and temporarily oscillating wave train. Such solutions play a big role in nonlinear optics, where information is transported as pulse-like modulations of an underlying electromagnetic wave. For a phenomenological model we prove criteria for the existence and asymptotic stability of such solutions in terms of the coefficients of the associated equation for the envelope.     

H2O,H2, HF,F2 and F2O nuclear magnetic shielding constants and indirect nuclear spin–spin coupling constants (SSCCs) in the BHandH/pcJ‐n and BHandH/XZP Kohn–Sham limits

Good performance of segmented contracted basis sets XZP, where X = D, T, Q and 5, for obtaining H₂O, H₂, HF, F₂ and F₂O nuclear isotropic shielding constants in the BHandH Kohn–Sham basis set limit was shown. The results of two‐ and three‐parameter complete basis set limit extrapolation schemes were compared with experimental results, earlier literature data and benchmark ab initio results. Similar convergence patterns of shieldings obtained from calculations using general purpose XZP basis sets and from polarization‐consistent basis sets pcS‐n and pcJ‐n, where n = 0, 1, 2, 3 and 4, designed to accurately predict magnetic properties were observed. On the contrary, the SSCCs were more sensitive to the XZP basis set size and generally less accurate than those estimated using pcJ‐n basis set family. The BHandH density functional markedly outperforms B3LYP method in predicting heavy atom shieldings and SSCCs values in the studied systems. Copyright © 2009 John Wiley & Sons, Ltd.     

Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin–spin coupling constants (SSCC) using polarization‐consistent and XZP basis sets and B3LYP and BHandH density functionals

Efficient B3LYP and BHandH density functionals were used to estimate methanol's nuclear magnetic isotropic shieldings and spin–spin coupling constants in the basis set limit. Polarization‐consistent pcS‐n and pcJ‐n (n = 0, 1, 2, 3 and 4), and segmented contracted XZP, where X = D, T, Q and 5, basis sets were used and the results fitted with simple mathematical formulas. The performance of the methods was assessed from comparison with experiment and higher level calculations. ¹J(CH) and ³J(HH) values were determined from very diluted solutions in deuterochloroform and compared with theoretical predictions. The agreement between complete basis set (CBS) density functional theory (DFT) predicted isotropic shieldings and spin–spin values and experiment was good. The BHandH/pcS‐n methanol shieldings obtained using structures optimized at the same level of theory are approaching the accuracy of the advanced coupled‐cluster‐singles‐doubles‐approximate triples (CCSD(T)) calculations. Copyright © 2009 John Wiley & Sons, Ltd.     

Effects of Debye shielding in the electron broadening calculations

The impact broadening by charged electron gas is calculated. A proper account of the Debye screening has been taken as also the curvilinearity of the perturber’s trajectories. The results have been given in the form of graphs for a ready comparison with earlier results.     

Ultrafast dynamics control on ablation of Cu using shaped femtosecond pulse trains

The ablation processes of Cu film are investigated using temporal shaped femtosecond pulse trains. The depth is modulated by changing the number and interval of the sub-pulses. The underlying ultrafast dynamic processes are discussed based on plasma shielding and electron multiple heating mechanisms. When the sub-pulse interval is less than 0.4 ps electron multiple heating is the dominant mechanism, while the plasma shielding dominates the subsequent ablation processes when the sub-pulse interval is larger than 0.4 ps. The curve of depth obtained by three pulse trains shows more significant oscillation as the function of sub-pulse interval under the low-fluence. We propose that the oscillation of depth is due to the coherent phonon oscillation excited by the pulse train. The study provides a basis for giving insight into the ultrafast dynamics for improving micromachining and nano-fabrications using shaped femtosecond pulse trains.     

Magnetic shielding property for cylinder with circular,square, and equilateral triangle holes

The shielding property of cylinder with circular, square, and equilateral triangle holes was investigated by finite element analysis(FEA). The hole area(S_(hole)) plays an important role in magnetic circuit on the surface of cylinder. When Sholeis less than the critical area(S_H), cylinder with three shapes of holes obtained the same remanent magnetization inside,indicating that the shielding property is unaffected by the shape of the hole. Hence, high-permeability material is the major path of the magnetic field. On the condition of S_(hole) S_H, the sequence of the shielding property is equilateral triangle square circular, resulting from magnetoresistance of leakage flux in air dielectric. Besides, the anisotropy of shielding property caused by hole structural differences of the cylinder is evaluated. We find that a good shielding effectiveness is gained in the radial direction, compared with the axis direction. This research focuses on providing a theoretical support for the design of magnetic shield and improvement on the magnetic shielding ability.