Ab initio calculations of differential cross sections for single charge transfer in He-3(2+)+He-4 collisions

The single charge transfer process in He-3(2+)+He-4 collisions is investigated using the quantum-mechanical molecular-orbital close-coupling method, in which the adiabatic potentials and radial couplings are calculated by using the ab initio multireference single- and double-excitation configuration interaction methods. The differential cross sections for the single charge transfer are presented at the laboratorial energies E = 6 keV and 10 keV for the projectile He-3(2+). Comparison with the existing data shows that the present results are better in agreement with the experimental measurements than other calculations in the dominant small angle scattering, which is attributed to the accurate calculations of the adiabatic potentials and the radial couplings.

State-selective electron capture for keV He2+ ions on helium collisions studied by recoil momentum spectroscopy

State-selective single electron capture cross sections are measured by recoil ion momentum spectroscopy technique for He2+ on He at 30 keV incident energy. The cross sections for capture into ground and excited states are obtained and compared to classical model calculations as well as to the quantum mechanical calculations. The experimental results are in good agreement with quantum mechanical results.

Concise methods for proton radioactivity

Concise methods are proposed to study proton radioactivity. The spectroscopic factor is obtained from relativistic mean field (RMF) theory combined with the BCS method (RMF+BCS). The assault frequency is estimated by a quantum mechanical method considering the structure of the parent nucleus. The penetrability is calculated by the WKB approximation. No additional parameters are introduced. The extracted experimental spectroscopic factors are compared with those from the calculations by the RMF+BCS, and the agreement is good, implying that the present methods work quite well for proton radioactivity. Predictions are provided for some most possible proton emissions, which may be useful for future experiments.

Theoretical study on the formation mechanism of Iso-CH2I-Cl

The dissociation and isomerization reaction mechanism on the ground-state potential energy surface for CH2ClI are investigated by ab initio calculations. It is found that the isomer iso-CH2I-Cl can be produced from either the recombination of the photodissociation. fragments or the isomerization reaction of CH2ClI, rather than from isomerization reaction of iso-CH2Cl-I. Further explanations of experimental results are also presented. (C) 2003 Wiley Periodicals, Inc.

Studies on the electrical conductivity of carbon black filled polymers

The conductivity mechanism for a carbon black (CB) filled high-density polyethylene (HDPE) compound was investigated in this work. From the experimental results obtained, it can be seen that the relation between electrical current density (J) and applied voltage across the sample (V) coincides with Simmons's equation (i.e., the electrical resistivity of the compound decreases with the applied voltage, especially at the critical voltage). The minimum electrical resistivity occurs near the glass transition temperature (T-g) of HDPE (198 K). It can be concluded that electron tunneling is an important mechanism and a dominant transport process in the HDPE/CB composite. A new model of carbon black dispersion in the matrix was established, and the resistivity was calculated by using percolation and quantum mechanical theories. (C) 1996 John Wiley & Sons, Inc.

STUDIES ON STRUCTURE-CARCINOGENIC ACTIVITY RELATIONSHIP OF N-NITROSO COMPOUNDS

The electronic parameters of 12 N-nitroso compounds have been computated with semiempirical quantum chemical calculation, and the study on the relationships between the structures of these compounds and the carcinogenic activities have been performed by using multivariate regression analysis and neural network with satisfactory results.

Investigation on the corrosion inhibitive effect of 2H-pyrazole-triazole derivatives in acidic solution

Four research methods, such as weight loss test, electrochemical techniques, adsorption isotherm, and quantum chemical calculation, were employed in this paper to study the inhibition efficiency (IE) and inhibition mechanism of three 2H-pyrazole-triazole derivatives, BHOT, FHOT, and CHOT in 1 M HCl solution for mild steel. Using the electrochemical technique, three inhibitors were proved to show a mixed-type character for mild steel by suppressing both anodic and cathodic reactions on the steel surface. The adsorption models of three compounds were established at different temperatures according to their adsorption isotherms. The results of the quantum chemical calculation method indicated that the adsorption sites of 2H-pyrazole-triazole derivatives were strongly centralized on benzene ring, triazole ring, or other substituents. All the results showed that the three derivatives were excellent inhibitors in I M HCl solution for mild steel.

Nicotinic acid as a nontoxic corrosion inhibitor for hot dipped Zn and Zn-Al alloy coatings on steels in diluted hydrochloric acid

The inhibition effect of nicotinic acid for corrosion of hot dipped Zn and Zn-Al alloy coatings in diluted hydrochloric acid was investigated using quantum chemistry analysis, weight loss test, electrochemical measurement, and scanning electronic microscope (SEM) analysis. Quantum chemistry calculation results showed that nicotinic acid possessed planar structure with a number of active centers, and the populations of the Mulliken charge, the highest occupied molecular orbital (HOMO), and the lowest unoccupied molecular orbital (LUMO) were found mainly focused around oxygen and nitrogen atoms, and the cyclic of the benzene as well. The results of weight loss test and electrochemical measurement indicated that inhibition efficiency (IE%) increased with inhibitor concentration, and the highest inhibition efficiency was up to 96.7%. The corrosion inhibition of these coatings was discussed in terms of blocking the electrode reaction by adsorption of the molecules at the active centers on the electrode surface. It was found that the adsorption of nicotinic acid on coating surface followed Langmuir adsorption isotherm with single molecular layer, and nicotinic acid adsorbed on the coating surface probably by chemisorption. Nicotinic acid, therefore, can act as a good nontoxic corrosion inhibitor for hot dipped Zn and Zn-Al alloy coatings in diluted hydrochloric acid solution. (c) 2007 Elsevier Ltd. All rights reserved.

Investigation on inhibition behavior of S-triazole-triazole derivatives in acidic solution

Four main methods, such as weight loss test, EIS, adsorption isotherm and quantum chemical calculation were employed to study the inhibition efficiency and mechanism of three derivatives on mild steel in acid solution, whose inhibition efficiency were proved to follow the order of DMTT > NMTT > PMTT, The adsorption model of DMTT was established at different temperature according to the fitted results. The quantum chemical results indicated that the adsorption sites of the derivatives were strongly centralized on benzene ring, triazole ring, etc. QSAR was set up to explain the relationship of molecular structure and the inhibition effect of the derivatives. (C) 2008 Elsevier Ltd. All rights reserved.

Calculation of energy levels in InGaAs/GaAs quantum dot array

The subbands of the ground state E-c1, the first excited state E-c2 and heavy hole state E-HH1 are calculated by solving the eigenvalues of effective-mass Hamiltonian H-0 which is derived from eight-band k . p theory and the calculations are performed at k(x) = k, = k = 0 for the three-dimensional array of InGaAs/GaAs quantum dots (QDs). With indium content in InGaAs QDs gradually increasing from 30% to 100%,the intersubband transition wavelength of E-c2 to E-c1, blue-shifts from 18.50 to 11.87 mu m,while the transition wavelength of E-c1, to E-HH1, red-shifts from 1. 04 to 1. 73 mu m. With the sizes of Ir-0.5 Ga-0.5 As and InAs QDs increasing from 1.0 to 5.0 nm, the intersubband transition from E-c1, to E-C2 transforms from bound-state-to-continuum-state to bound-state-to-bound-state, and the corresponding intersubband transition wavelengths red-shift from 8.12 pm (5.90 pm) to 53.47 mu m (31.87 pm), respectively, and the transition wavelengths of E-C1 to E-HH1 red-shift from 1. 13 mu m (1.60 mu m) to 1.27 mu m (2.01 mu m), respectively.

Calculation of the current noise spectrum in mesoscopic transport: A quantum master equation approach

Based on our recent work on quantum transport [X. Q. Li , Phys. Rev. B 71, 205304 (2005)], we show how an efficient calculation can be performed for the current noise spectrum. Compared to the classical rate equation or the quantum trajectory method, the proposed approach is capable of tackling both the many-body Coulomb interaction and quantum coherence on an equal footing. The practical applications are illustrated by transport through quantum dots. We find that this alternative approach is in a certain sense simpler and more straightforward than the well-known Landauer-Buttiker scattering matrix theory.

Ground-state properties of an artificial molecule: a simple model calculation for the double quantum dot

The ground state of a double quantum-dot structure is studied by a simplified Anderson-type model. Numerical calculations reveal that the ground-state level of this artificial molecule increases with the increasing single particle level of the dot, and also increases with the decreasing transfer integrals. We show the staircase feature of the electron occupation and the properties of the ground-state eigenvector by varying the;single particle level of the dot.

Calculation of valence subband structures for strained GaInP/AlGaInP quantum wells without axial approximation

Usually in the calculation of valence subband structure for III-V direct bandgap material, axial approximation had been used in the Luttinger-Kohn model to simplify the computational efforts. In this letter, the valence subband structure for the GaInP/AlGaInP strained and lattice-matched quantum wells was calculated without axial approximation, on the basis of 6x6 Luttinger-Kohn Hamiltonian including strain and spin-orbit splitting effects. The numerical simulation results were presented with help of the finite-difference methods. The calculation results with/without axial approximation were compared and the effect of axial approximation on the valence subband structure was discussed in detail. The results indicated that there was a strong warping in the GaInP valence band, and axial approximation can lead to an error when k was not equal to zero, especially for compressively strained and lattice-matched GaInP/AlGaInP quantum wells.

Calculation of the band structure of semiconductor quantum wells using scattering matrices

The transfer-matrix method widely used in the calculation of the band structure of semiconductor quantum wells is found to have limitations due to its intrinsic numerical instability. It is pointed out that the numerical instability arises from free-propagating transfer matrices. A new scattering-matrix method is developed for the multiple-band Kane model within the envelope-function approximation. Compared with the transfer-matrix method, the proposed algorithm is found to be more efficient and stable. A four-band Kane model is used to check the validity of the method and the results are found to be in good agreement with earlier calculations.

Calculation of Valence Subband Structures for Strained Quantum-Wells by Plane Wave Expansion Method Within 6 * 6 Luttinger-Kohn Model

The valence subband energies and wave functions of a tensile strained quantum well are calculated by the plane wave expansion method within the 6 * 6 Luttinger-Kohn model. The effect of the number and period of plane-waves used for expansion on the stability of energy eigenvalues is examined. For practical calculation, it should choose the period large sufficiently to ensure the envelope functions vanish at the boundary and the number of plane waves large enough to ensure the energy eigenvalues keep unchanged within a prescribed range.