Overlap effects on surface states

A tight-binding investigation is performed of the electronic structure of a semi-infinite monatomic chain, whose atomic orbitals are assumed to be non-orthogonal, so that the effects of overlap can be taken into account. In addition to markedly modifying the bulk band-edges, the presence of overlap also greatly influences the position and existence of the surface states. These latter effects are examined in detail.     

Simplified Box Orbitals (SBO) for H To Ar atoms: Exact expressions,SBO‐3G approximations,and relations with the ZDO approximation

Simplified Box Orbitals (SBO) are a kind of spatially restricted basis functions. SBOs have a similar use and value to Slater functions but, because they fulfill a version of the zero‐differential overlap approximation, they allow for a drastic reduction in the number of two‐electron integrals to be calculated when dealing with huge systems, and they seem to be specially adapted to study confined systems such as molecules in solution. In a previous study, the mathematical shape of SBOs was discussed and the necessary parameters were obtained by means of the variational method. In the present study, the parameters of each SBO were obtained by applying the condition that it is as similar as possible to the STO that would be used in a basis set without spatial restrictions. We have developed a method to achieve this likeness and deduced simple formulas to describe all the SBOs of any atom. We also present the SBO‐3G expansions of the SBOs obtained, making it possible to use these SBOs with standard quantum chemistry calculation software. Simple formulas were also deduced to directly write the SBOs and SBO‐3G corresponding to the atoms with a Z value of between 1 and 18. Finally, as a first example of the usefulness of this kind of functions, an optimized SBO‐3G basis set is proposed for atoms from H to Cl in molecules. © 2016 Wiley Periodicals, Inc.     

Perturbation theory of polar hard Gaussian overlap fluid mixtures

A perturbation theory of polar hard Gaussian overlap fluid mixture is discussed. Explicit analytic expressions for the second and third varial coefficients are given. Numerical results are estimated for the thermodynamic properties of quadrupolar hard Gaussian overlap fluid and fluid mixture. It is found that the excess free energy and internal energy depend on concentrationsc ₁,c ₂, molecular diameter ratioR, shape parameterK and the quadrupole momentsQ*₁,Q*₂.     

Investigation of the (√3 × √3)R30°-Cu2Si/Cu(1 1 1) surface alloy using DFT

The electronic structure of the FCC, HCP and 2-fold bridge phases of the (√3 × √3)R30°-Cu₂Si/Cu(1 1 1) surface alloy have been investigated using LCAO-DFT. Analysis of the total electron density, partial density-of-states (PDOS) and crystal orbital overlap population (COOP) curves for the system have shown a surprising similarity between the intra- and inter-layer Si-Cu bond for each phase. Low hybridization between the Si 3s and 3p orbitals results in a low directionality of the Si-Cu bond within each of phase. The Si 3s orbitals are shown to form covalent bonds with their surrounding Cu atoms whereas the Si 3p and 3d orbitals are shown to form combinations of covalent and metallic bonds. The Si-Cu interaction is shown clearly to extend to the second layer of the alloy in deference to previous studies of Si/Cu alloys.     

One-range addition theorems for generalized integer and noninteger μ Coulomb,and exponential type correlated interaction potentials with hyperbolic cosine in position,momentum,and four-dimensional

The formulae are established in position,momentum,and four-dimensional spaces for the one-range addition theorems of generalized integer and noninteger μ Coulomb,and exponential type correlated interaction potentials with hyperbolic cosine（GCTCP and GETCP HC）.These formulae are expressed in terms of one-range addition theorems of complete orthonormal sets of Ψα-exponential type orbitals（Ψ α-ETO）,α-momentum space orbitals（α-MSO）,and zα-hyperspherical harmonics（zα-HSH） introduced.The one-range addition theorems obtained can be useful in the electronic structure calculations of atoms and molecules when the GCTCP and GETCP HC in position,momentum,and four-dimensional spaces are employed.     

Relation between structure and enthalpy for stacking interactions of aromatic molecules

An approximately linear correlation has been found between the enthalpy of complexation and the area of overlap of the chromophores using published structural and thermodynamical data on the self- and hetero-association of aromatic molecules measured under similar solution conditions. This finding is consistent with the assumption that short-range van-der-Waals forces dominate over other contributions to the enthalpy of stacking of aromatic molecules. It provides a ‘model-independent’ approach for a priori estimation of the enthalpy of aromatic–aromatic stacking interactions from knowledge of the structural properties or vice versa.     

Temperature Dependence of the Gibbs State in the Random Energy Model

We consider the problem of temperature dependence of the Gibbs states in two spin-glass models: Derrida's Random Energy Model and its analogue, where the random variables in the Hamiltonian are replaced by independent standard Brownian motions. For both of them we compute in the thermodynamic limit the overlap distribution ^N _{i=1 i i} /N[–1,1] of two spin configurations , under the product of two Gibbs measures, which are taken at temperatures T,T respectively. If TT are fixed, then at low temperature phase the results are different for these models: for the first one this distribution is D _{0 0}+D _{1 1}, with random weights D ₀, D ₁, while for the second one it is ₀. We compute consequently the overlap distribution for the second model whenever T–T0 at different speeds as N.     

Numerical analysis of a dual-pass pumping laser with weak absorption

A model for a laser with dual-pass pumping is established, and an equation expressing the mode matching for this structure is presented. Through the numerical analysis of this equation, under the conditions of weak-absorption and effective absorption efficiency, the optimum radius of the pump beam waist as well as the optimum location is fitted to simple formulas, considering the quality of the pump beam, absorption coefficient, and beam waist of the cavity mode.Using these formulas, the laser with dual-pass pumping could be optimized to obtain a high slope efficiency. To test the utility of this model, an Nd:YVO_4 laser with dual-pass pumping and weak-absorption was built and optimized according to the results of the calculation. A good agreement between the results of the calculations and the experiment verified the model and the numerical analysis.     

Comment: “On the computation of molecular auxiliary functions<Emphasis Type="Italic">A</Emphasis><Subscript>n</Subscript>and<Emphasis Type="Italic">B</Emphasis><Subscript>n</Subscript>”

Guseinov, Mamedov, Kara and Orbay (Pramana - J. Phys. 56, 691 (2001)) propose methods for evaluating the molecular auxiliary functionsA _n(p) andB _n(pt) for the range 17 ≤n ≤ 60 and 25 ≤pt ≤ 60. However, their procedure forA _n(p) is not new, and that forB _n(pt) is less efficient for their target range than another well-known method. Their approach does have merit for smaller non-zero values ofpt. Two minor errors in table 1 of their paper are also identified.     

一种低原子序数元素EDX RF的多次导-样条小波解析方法研究

能量色散X射线荧光(EDXRF)光谱分析待测元素的信息主要反映在能谱的特征峰峰位以及特征峰净峰面积中.对于特征峰的准确检测是EDXRF光谱分析的关键.特征X射线之间的能量在低原子序数元素中相差很小,在实际测量过程中由其他一些因素干扰会导致EDXRF光谱中特征峰产生严重重叠,以EDXRF光谱中低序列元素的重叠峰作为研究对...