Formation Mechanism and Binding Energy for Equilateral Triangle Structure of He3^+ Cluster

The formation mechanism for the equilateral triangle structure of the He-3(+) cluster is proposed. The curve of the total energy versus the internuclear distance R for this structure has been calculated by the method of a modified arrangement channel quantum mechanics. The result shows that the curve has a minimal -7.81373 a. u at R = 1.55 a(0). The binding energy of He-3(+) with respect to He+He++He was calculated to be 0.1064 a.u. (about 2.89 eV). This means that the He-3(+) cluster may be formed in the equilateral triangle structure stably by the interaction of He+ with two helium atoms.

Formation Mechanism and Binding Energy for Body-Centered Cubic Structure of He^＋9 Cluster

The formation mechanism for the body-centered cubic structure of cluster is proposed and its total energy curve is calculated by the method of a Modified Arrangement Channel Quantum Mechanics. The energy is the function of separation R between the nuclei at the center and an apex of the body-centered cubic structure. The result of the calculation shows that the curve has a minimal energy . The binding energy of with respect to was calculated to be 0.8857 a.u. This means that the cluster ofmay be formed in the body-centered cubic structure of .

Formation Mechanism and Binding Energy for Equilateral Triangle Structure of Li3 Cluster

The formation mechanism for the equilateral triangle structure of Lia cluster is proposed. The curve of the total energy versus the interatomic distance for this structure has been calculated by using the method of Gou＇s Modified Arrangement Channel Quantum Mechanics. The result shows that the curve has a minimal energy of-22.338 60 a.u at R = 5.82 ao. The total energy of Lia when R approaches co has the value of-22.284 09 a.u. This is also the total energy of three lithium atoms dissociated from Lia. The difference value of 0.0545 08 a.u. for the above two energy values is the dissociation energy of Li3 cluster, which is also its binding energy. Therefore the binding energy per lithium atom for Lia is 0.018 169 a.u. = 0.494 eV, which is greater than the binding energy of 0.453 eV per atom for Li2 calculated in a previous work. This means that the Li3 cluster may be formed in the equilateral triangle structure of side length R = 5.82ao stably with a stronger binding from the symmetrical interaction among the three lithium atoms.

Formation Mechanism and Binding Energy for Equilateral Triangle Structure of He3+ Cluster

The formation mechanism for the equilateral triangle structure of the He3+ cluster is proposed. The curveof the total energy versus the internuclear distance R for this structure has been calculated by the method of a modifiedarrangement channel quantum mechanics. The result shows that the curve has a minimal -7.81373 a.u at 1 = 1.55 a0.The binding energy of He3+ with respect to He+He+ +He was calculated to be 0.1064 a.u. (about 2.89 eV). This meansthat the He3+ cluster may be formed in the equilateral triangle structure stably by the interaction of He+ with two heliumatoms.

Binding energy and fine structure of the He^- ion

The variational method using a multiconfiguration wavefunction is carried out on the core-excited state 1s2s2p 4P0 for helium negative ion,including mass polarization and relativistic corrections.Binding energy and fine structure are reported.The results are compared with other theoretical and experimental date in the literature.

RETRACTED: Nuclear Structure Study of Odd-Odd Yttrium Nuclei within Interacting-Boson Fermi-Fermion Model (IBFFM)

Short Retraction NoticeThe paper does not meet the standards of "Journal of Applied Mathematics and Physics". This article has been retracted to straighten the academic record. In making this decision the Editorial Board follows COPE's Retraction Guidelines. The aim is to promote the circulation of scientific research by offering an ideal research publication platform with due consideration of internationally accepted standards on publication ethics. The Editorial Board would like to extend its sincere apologies for any inconvenience this retraction may have caused.Editor guiding this retraction: Prof. Wen-Xiu Ma (EiC of JAMP)The full retraction notice in PDF is preceding the original paper, which is marked "RETRACTED".

The Potential Energy of Nucleon and Nuclear Structure

This article proposes the potential energy function of nucleon in nucleus, derives the expression equation of nuclear force, shows that nucleus has the shell structure by the solving the Schr?dinger equation of nucleon, obtains the magic numbers, and interprets the past experimental results in theory;for example the radius of nucleus is proportional to the cubic root of nucleon number, the nuclear force is repulsive in the depths of nucleus and attractive in the surface layer, and the variation of average binding energy of nucleons with the nucleon number.

Pairing Effect on the Binding Energy Curve of N = Z Atomic Nuclei

The saw-tooth phenomenon on the binding energy curve of N = Z nuclei is due to the low binding energy between the α-particles. It was suspected by Gamow to be of van der Waals type, found here to be deuteron bonds. The binding energy per nucleon, in absolute value, of an α-particle is larger than any other combination of 4 nucleons. Therefore, the binding energy per nucleon is low for odd-odd N = Z nuclei and maximum for even-even N = Z nuclei. The assumption of N = Z nuclei to be an assembly of α-particles and deuteron bonds predicts the binding energy of the 32 first N = Z nuclei with a rms deviation of 0.25 MeV.

Ab Initio Studies on the Structure and Binding Interaction of M^+CO_2(M=Sc,Ti…Zn)

The geometry and binding interaction of M+CO2 (M represents the firstrow transition metals) were studied using ab initio methods. In some cases the frequency calculations and basis set superposition error corrections were included. For all the complexes under the study, the linear structures were found to be the equilibrium structure. The distances of M+—O in R(M+—O) in which M has 4s electrons are obvious longer than those in which M has no 4s electrons, and from Sc to Zn the change trend is decreased, accompanied with some oscillation. The binding energy has an opposite change trend to that of the R(M+—O). Linear M+CO2 has the same spin as M+, while Tshape structures may have different spins. The static electronic interaction was found to be about 80% of the total binding energy.

Effect of local structure on electron paramagnetic resonance spectra for trigonal [Cr(H_2O)_6]^(3+) coordination complex in the sulfate alums series:a ligand field theory study

A simple theoretical method is introduced for studying the interrelation between electronic and molecular structures.By diagonalizing the 120 × 120 complete energy matrices,the relationships between zero-field splitting （ZFS） parameter D and local distortion parameter △θ for Cr^3＋ ions doped,separately,in α- and β- alums are investigated.Our results indicate that there exists an approximately linear relationship between D and △θ in a temperature range 4.2-297 K and the signs of D and △θ are opposite to each other.Moreover,in order to understand the contribution of spin-orbit coupling coefficient ζ to ZFS parameter D,the relation between D and ζ is also discussed.

Theoretical and Experimental Study of the Mechanism of Reaction Formation of Cyanine Dyes

To study the theoretical bases of the mechanism of reaction formation of cyanine dyes, special importance is gained by methods of quantum chemistry. The use of these methods is provided with the known molecular and dynamic HyperChem program. The purpose of studying was quantum and chemical studying of features of a geometrical and electronic structure of model molecules of penicillin acid, of derivative of glutaconic dialdehyde (DGD), and the cyanine dyes, and also an assessment of power of process of their formation. For studying was carried out the experimental mark of chemism of course of reaction with theoretical justification of the mechanism of reaction formation of cyanine dyes. The results show that all studied model molecules are thermodynamic steady systems to what values of enthalpies of their formation, rather high on an absolute value, testify negative on a sign. Reaction goes by the mechanism of nucleophilic addition.

Liquid Water Structure from Anomalous Density under Ambient Condition

From discussion of the structure of liquid water, we deduce that water under ambient condition is mainly composed of ice Ih-like molecular dusters and clathrate-like molecular clusters. The water molecular dusters remain in a state of chemical equilibrium （reversible clustering reactions）. This structural model can be demonstrated by quantitative study on anomalous density with increasing temperature at ambient pressure.

Electronic structures and physical properties of pure Cr,Mo and W

Using the one atom theory, the electronic structures of pure Cr, Mo and W with bcc structure were determined respectively as: [Ar] (3d c) 3.32 (3d n) 2.26 (4s c) 0.25 (4s f) 0.17 , [Kr] (4d c) 4.23 (4d n) 1.48 (5s c) 0.02 (5s f) 0.27 and [Xe](5d c) 5.16 (6s c) 0.25 (6s f) 0.59 .The electronic structures of these metals with hcp and fcc structures and liquid state were also studied. According to their electronic structures, the relationship between the electronic structure and crystalline structure was explained qualitatively and the relationship between the difference of mechanical properties and transport properties of pure Cr, Mo and W with bcc structure and their electronic structures was also explained qualitatively; the lattice constants, binding energy, potential curves, elasticities and the temperature dependence of the linear thermal expansion coefficient of bcc Cr, bcc Mo and bcc W were calculated quantitatively.

On Dineutron and Deuteron Binding Energies

The binding energy of the deuteron is estimated from the scalar strong interaction hadron theory SSI. The predicted value is 7.7% lower than the measured value. Existence of a spin 1 dineutron with a binding energy 4/5 that of the deuteron or 1.78 MeV is predicted. This is verified by the dineutron, first observed in 2012, in 16Be decay. No free dineutrons are expected to exist in nature as they can decay into deuterons. These binding energies are limited by short range strong interaction internucleon forces but consist of long range electrostatic energies from quark charges.

Structure-based discovery of orally efficient inhibitors via unique interactions with H-pocket of PDE8 for the treatment of vascular dementia

Our previous study demonstrated that phosphodiesterase 8(PDE8)could work as a potential target for vascular dementia(Va D)using a chemical probe 3a.However,compound 3a is a chiral compound which was obtained by chiral resolution on HPLC,restricting its usage in clinic.Herein,a series of non-chiral 9-benzyl-2-chloro-adenine derivatives were discovered as novel PDE8 inhibitors.Lead 15 exhibited potent inhibitory activity against PDE8A(IC_(50)=11 nmol/L),high selectivity over other PDEs,and remarkable drug-like properties(worthy to mention is that its bioavailability was up to 100%).Oral administration of 15 significantly improved the c AMP level of the right brain and exhibited dosedependent effects on cognitive improvement in a Va D mouse model.Notably,the X-ray crystal structure of the PDE8A—15 complex showed that the potent affinity and high selectivity of 15 might come from the distinctive interactions with H-pocket including T-shapedπ—πinteractions with Phe785 as well as a unique H-bond network,which have never been observed in other PDE-inhibitor complex before,providing new strategies for the further rational design of novel selective inhibitors against PDE8.

Conformations and Metal Ion Affinities of Glutamine Binding with Alkali and Alkaline Earth Metal Cations： an ab initio Study

Conformations and reaction energetics are important for understanding the interactions be- tween biomolecules and metal ions. In this work, we report a systematic ab initio study on the conformations and metal ion affinities of glutamine （Gln） binding with alkali and alkaline earth metal ions. An efficient and reliable method of searching low energy conformations of metalated Gln is proposed and applied to the complexes of Gln.Gln.M^＋/＋＋（M＋/＋＋=Li^＋、Na^＋、K^＋、Rb^＋、Cs^＋、Be^＋＋、Mg^＋＋、Ca^＋＋、Sr^＋＋ and Ba^＋＋）.. In addition to all conformers known in literatures, many new important conformations are located, demonstrating the power of the new method and the necessity of the conformational search performed here. The metal coordination modes, relative energies, dipole moments, and equilibrium distributions of all important conformations of Gln.M^＋/＋＋ are calculated by the methods of B3LYP, BHandHLYP, and MP2. IR spectra and metalation enthalpies and free energies are also presented and compared with the available experiments. The results form an extensive database for systematic examination of the metalation properties of Gln.

Electronic structure of FCC phase in Fe-Mn-Si based shape memory alloys and its stability

The relationship between the electronic structure of FCC phase in Fe?Mn?Si alloy and its stability has been studied by using the discrete variational method based on the first principle. The reason why Mn and Si elements have different influences on the stacking fault energy may be related to the electron concentration (e/a). Si reduces the hole number of 3d band while Mn is rather complicated. The binding energy has been calculated and the experimental results that martensite start temperature (Ms) varies with SI and Mn are explained. When the external stress is exerted in three directions, the electronic structure, the total density of states, the energy gap at Fermi energy level(E F) and the energy degeneracy will change into other states. When the different external stresses are exerted in one direction, 3d or 4s orbital occupations of the central atom decrease, the partial density of states seems to be thinner and its peak increases atE F, the bond orbit shrinks in the direction of the external stress and another bond orbit comes out vertically. These lead to an a decrease in the structural stability and an increase In Ms temperature under the extemal stress.

Cu-Al层状复合材料金属间化合物结构稳定性的第一性原理计算

铜铝层状复合材料在固液复合铸轧成型时,固态铜与液态铝在接触面发生界面反应生成的金属间化合物容易引发晶界脆性、晶间裂纹或弹性畸变致使其开裂而失效。因此,一个强而稳定的界面对于整个复合材料的结构强度至关重要。为深入了解界面金属间化合物的化学键合、晶体结构及稳定性,利用第一性原理对Cu-Al层状复合材料中常见的金属间化合物Al_(4)Cu_(9)、Al_(2)Cu、AlCu开展了热力学性能、力学性能和电子结构的相关计算。有效生成热数值表明,扩散初始阶段Al_(2)Cu相将在界面处最先生成,待Al_(2)Cu初生相形成后,将依次生成Al_(4)Cu_(9)、AlCu。Al_(2)Cu、Al_(4)Cu_(9)和AlCu均符合力学稳定性标准,对比它们的B/G值、泊松比和硬度,3种金属间化合物均为脆性相,其中Al_(2)Cu的脆性最大且硬度最高。通过对能带、态密度和Mulliken布居进行分析,发现金属键在Al_(2)Cu和AlCu化学键中具有更强的离子性特征,而在Al_(4)Cu_(9)化学键中具有更强的共价性特征,使得Al和Cu原子之间的相互作用更紧密,稳定性更强。

具有宇称-时间反演对称性的虚势能对T-型石墨烯结构能谱和边缘态的影响

本文通过T-型石墨烯结构的条带两侧分别施加单层或者双层具有宇称-时间(parity-time,PT)对称性的虚势能,考察了非厄米机制对能谱和边缘态的调控作用.结果发现,当对条带最外侧单层格点施加虚势能时,边缘态的能量出现虚部,并且从局域在系统两侧变为一侧.而拓扑平庸区出现PT对称相转变.当虚势能达到临界值时,体态的能隙中会有新的虚能边缘态.另一方面,当施加双层虚势能时,体系中会出现两种不同的边缘态.一种是出现在顶带和底带、局域在系统一侧的边缘态,另一种是出现在第2条和第3条能带中间、局域性相对较弱的边缘态,且不会进入能隙中.本工作有助于理解PT对称的边缘虚势能对T-型石墨烯结构物性的调控作用.

Synthesis,structure and radiative and nonradiative properties of a new Dy3+ complex with sulfonylamidophosphate ligand

In recent years there has been growing interest in lanthanide-based multifunctional materials that exhibit interesting photophysical properties.This work presents spectroscopic and crystallographic characterization of a new dysprosium complex with sulfonylamidophosphate ligand.The crystal structure of[NaDy(SP)4]2·i-PrOH was determined and refined.It turns out that the Dy(Ⅲ)complex is not isostructural with earlier reported compounds and crystallizes in the monoclinic system(space group P21).Two crystallographically independent dysprosium atoms are in eight-fold coordination,with a triangular dodecahedron geometry.Absorption,emission(77 and 300 K)and excitation spectra as well as fluorescence decay time measurements allowed optical characterization of obtained complex.Efficient energy transfer from SP-ligand to Dy^3+ion has been demonstrated.The Judd-Ofelt theory was applied to predict fundamental fluorescence properties of Dy^3+ion in the title chelate.The Judd-Ofelt intensity parameters were used to determine the emission transition probabilities,fluorescence branching ratios and radiative lifetime of the emitting 4F9/2 level.The obtained results indicate that the investigated chelate can be a potential candidate for OLEDs emitting yellow light.