The structure and the potential energy function of AlSO(C_S,X~2A″)

By using the B3P86/aug-cc-pvtz method,the accurate equilibrium geometry of the AlSO(CS,X2A″) molecule has been calculated and compared with available theoretical values.The obtained results show that the AlSO molecule has a most stable structure with bond lengths of R OAl = 0.1864 nm,R OS = 0.1623 nm,R AlS = 0.2450 nm,together with a dissociation energy of 13.88 eV.The possible electronic states and their reasonable dissociation limits for the ground state of the AlSO molecule were determined based on the principle of atomic and molecular reaction statics.The analytic potential energy function of the AlSO molecule was derived by the many-body expansion theory and the contour lines were constructed for the first time,which show the internal information of the AlSO molecule,including the equilibrium structure and stable point.The analysis demonstrates that the obtained potential energy function of AlSO is reasonable and successful and the present investigations provide important insights for further study on molecular reaction dynamics.     

The analytical potential energy function of flue gas SO2（X1A1）

The equilibrium structure of flue gas SO2 is optimized using the density functional theory （DFT）/B3P86 method and CC-PV5Z basis. The result shows that it has a bent （C2v, X1A1） ground state structure with an angle of 119.1184°. The vibronic frequencies and the force constants are also calculated. Based on the principles of atomic and molecular reaction statics （AMIIS）, the possible electronic states and reasonable dissociation limits for the ground state of SO2 molecule are determined. The potential functions of SO and 02 are fitted by the modified Murrell-Sorbie＋c6 （M-S＋c6） potential function and the fitted parameters, the force constants and the spectroscopic constants are obtained, which are all close to the experimental values. The analytic potential energy function of the SO2 （X1A1） molecule is derived using the many-body expansion theory. The contour liues are constructed, which show the static properties of SO2 （XIA1）, such as the equilibrium structure, the lowest energies, the most possible reaction channel, etc.     

A density functional theory study on the adsorption of CO and O₂ on Cu-terminated Cu₂O（111） surface

The adsorptions of CO and O2 molecules individually on the stoichiometric Cu-terminated Cu2O(111) surface are investigated by first-principles calculations on the basis of the density functional theory.The calculated results indicate that the CO molecule preferably coordinates to the Cu2 site through its C atom with an adsorption energy of -1.69 eV,whereas the O2 molecule is most stably adsorbed in a tilt type with one O atom coordinating to the Cu2 site and the other O atom coordinating to the Cu1 site,and has an adsorption energy of -1.97 eV.From the analysis of density of states,it is observed that Cu 3d transfers electrons to 2π orbital of the CO molecule and the highest occupied 5σ orbital of the CO molecule transfers electrons to the substrate.The sharp band of Cu 4s is delocalized when compared to that before the CO molecule adsorption,and overlaps substantially with bands of the adsorbed CO molecule.There is a broadening of the 2π orbital of the O2 molecule because of its overlapping with the Cu 3d orbital,indicating that strong 3d-2π interactions are involved in the chemisorption of the O2 molecule on the surface.     

Accurate calculation of the potential energy curve and spectroscopic parameters of X~2Σ~+ state of ~(12)Mg~1H

High level calculations on the ground state of12Mg1 H molecule have been performed using multi-reference configuration interaction(MRCI) method with the Davidson modification. The core–valence correlation and scalar relativistic corrections are included into the present calculations at the same time. The potential energy curve(PEC) of the ground state, all of the vibrational levels and spectroscopic parameters are fitted. The results show that the levels and spectroscopic parameters are in good agreement with the available experimental data. The analytical potential energy function(APEF) is also deduced from the calculated PEC using the Murrell–Sorbie(M–S) potential function. The present results can provide a helpful reference for the future spectroscopic experiments or dynamical calculations of the molecule.     

Accurate ab initio-based analytical potential energy function for S_2(~1△_g) via extrapolation to the complete basis set limit

The potential energy curves(PECs)of the first electronic excited state of S_2(~1△_g) are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a series of correlationconsistent basis sets from Dunning:aug-cc-p VX Z(X=T,Q,5,6).In order to obtain PECs with high accuracy,PECs calculated with aug-cc-p V(Q,5)Z basis sets are extrapolated to the complete basis set limit.The resulting PECs are then fitted to the analytical potential energy function(APEF)using the extended Hartree–Fock approximate correlation energy method.By utilizing the fitted APEF,accurate and reliable spectroscopic parameters are obtained,which are consistent with both experimental and theoretical results.By solving the Schr o¨dinger equation numerically with the APEFs obtained at the AV6Z and the extrapolated AV(Q,5)Z level of theory,we calculate the complete set of vibrational levels,classical turning points,inertial rotation and centrifugal distortion constants.     

Structural analysis and crystal-field calculations of Nd³⁺ in Gd_x Lu_1-x TaO₄（x = 0.85） polycrytalline

The crystal structural parameters of Nd 3+-doped rare earth orthotantalate Gd x Lu 1 x TaO 4(x = 0.85) are determined by applying the Rietveld refinement to its X-ray diffraction,and its emission and excitation spectra at 77 K are analysed.The relativistic model of ab initio self-consistent DV-Xα method,which is applied to the cluster NdO 8 in Gd x Lu 1 x TaO 4,and the effective Hamiltonian model are used to investigate its spin-orbit and crystal-field parameters.The free-ions and crystal-field parameters are fitted to the experimental energy levels at 77 K with a root-mean-square deviation of 14.92 cm 1.According to the crystal-field calculations,96 levels of Nd 3+ are assigned.Finally,the fitting results of free-ions and crystal-field parameters are compared with those already reported for Nd 3+:YAlO 3.The results indicate that the free-ion parameters are similar to those of the Nd3+ in Gdx Lu1-x TaO4 and YAlO 3 hosts,and the crystal-field interaction of Nd3+ in Gdx Lu1-x TaO4 is stronger than that in YAlO 3.     

The structure and the analytical potential energy function of NH2 （X^2B1）

This paper reports that the equilibrium structure of NH2 has been optimized at the QCISD/6-311＋＋G （3df, 3pd） level. The ground-state NH2 has a bent （C2v, X^2B1） structure with an angle of 103.0582°. The geometrical structure is in good agreement with the other calculational and experimental results. The harmonic frequencies and the force constants have also been calculated. Based on the group theory and the principle of microscopic reversibility, the dissociation limits of NH2（C2v, X^2B1） have been derived. The potential energy surface of NH2（X^2B1） is reasonable. The contour lines are constructed, the structure and energy of NH2 reappear on the potential energy surface.     

The doping effects of BiFe_1-xCo_xO₃（x=0.0-0.8） in layered perovskite Bi₄Ti₃O₁₂ ceramics

Bi5Fe1-xCoxTi3O15(x = 0.0, 0.2, 0.4, 0.5, 0.6, and 0.8) multiferroic ceramics are synthesized in two steps using the solid state reaction technique. X-ray diffraction patterns show that the samples have four-layer Aurivillius phases. At room temperature (RT), the samples each present a remarkable coexistence of ferromagnetism (FM) and ferroelectricity (FE). The remnant polarization (2P r ) reaches its greatest value of 14 μC/cm 2 at x = 0.6. Remnant magnetization (2M r ) first increases and then decreases, and the greatest 2M r is 7.8 menu/g when x = 0.5. The magnetic properties for x = 0.4 are similar to those for x = 0.6, indicating that the magnetic properties originate mainly from the coupling between Fe 3+ and Co 3+ ions, rather than from their own magnetic moments.     

The molecular structure and analytical potential energy function of HCO （X^2A＇）

In this paper the equilibrium structure of HCO has been optimized by using density functional theory （DFT）/ B3P86 method and CC-PVTZ basis. It has a bent （Cs, X^2A＇） ground state structure with an angle of 124.4095 °. The vibronic frequencies and force constants have also been calculated. Based on the principles of atomic and molecular reaction statics, the possible electronic states and reasonable dissociation limits for the ground state of HCO molecule have been determined. The analytic potential energy function of HCO （X^2A＇） molecule has been derived by using the many-body expansion theory. The contour lines are constructed, which show the static properties of HCO （X^2A＇）, such as the equilibrium structure, the lowest energies, etc. The potential energy surface of HCO （X^2A＇） is reasonable and very satisfactory.     

Preparation and the physical properties of antiperovskite-type compounds Cd_1-xIn_x NNi₃（0 ≤x≤ 0.2） and Cd_1-yCu_yNNi₃（0≤y≤0.2）

Two series of Cd1-xInx NNi3(0 ≤x≤ 0.2) and Cd1-yCuyNNi3(0≤y≤0.2) samples were prepared from CdO, In2O3 , CuO, and nickel powders under NH3 atmosphere at 773K. The structural and physical properties were investigated by means of X-ray powder diffraction temperature-dependent resistivity and magnetic measurements. X-ray powder diffraction results showed that the Cd 1 x In x NNi 3 and Cd 1 y Cuy NNi 3 compounds have a typical antiperovskite structure, and the CdNNi3, Cd0.9 In 0.1 NNi3 , and Cd0.9Cu0.1NNi3 compounds show metallic temperature-dependent resistivity and exhibit a Fermi liquid behavior at low temperature. In contrast to the paramagnetism previously reported, the CdNNi 3 sample exhibits very soft and weak ferromagnetism, and no superconductivity was found in the Cd 1 x In x NNi 3 and Cd 1 y Cu y NNi 3 samples down to 2 K. Each sample exhibited very soft and weak ferromagnetism, and the temperature dependence of the magnetization of the Cd 1-xInx NNi 3 and Cd1-y Cu y NNi 3 samples can be well fitted to the combination of a Bloch term and a Curie–Weiss term.     

First-principles study of mechanical stability and thermal properties of MNNi₃ （M=Zn,Mg,Al） under pressure

The mechanical stability,elastic,and thermodynamic properties of the anti-perovskite superconductors MNNi 3(M=Zn,Mg,Al) are investigated by means of the first-principles calculations.The calculated structural parameters and elastic properties of MNNi 3 are in good agreement with the experimental and the other theoretical results.From the elastic constants under high pressure,we predict that ZnNNi 3,MgNNi 3,and AlNNi 3 are not stable at the pressures above 61.2 GPa,113.3 GPa,and 122.4 GPa,respectively.By employing the Debye model,the thermodynamic properties,such as the heat capacity and the thermal expansion coefficient,under pressures and at finite temperatures are also obtained successfully.     

High stability of the goldalloy fullerenes:A density functional theory investigation of M₁₂@Au₂₀（M=Na,Al,Ag,Sc,Y,La,Lu,and Au） clusters

Discovering highly stable metal fullerenes such as the celebrated C 60 is interesting in cluster science as they have potential applications as building blocks in new nanostructures.We here investigated the structural and electronic properties of the fullerenes M 12 @Au 20(M=Na,Al,Ag,Sc,Y,La,Lu,and Au),using a first-principles investigation with the density functional theory.It is found that these compound clusters possess a similar cage structure to the icosahedral Au 32 fullerene.La 12 @Au 20 is found to be particularly stable among these clusters.The binding energy of La 12 @Au 20 is 3.43 eV per atom,1.05 eV larger than that in Au 32.The highest occupied molecular orbital-lowest unoccupied molecular orbital(HOMO-LUMO) gap of La 12 @Au 20 is only 0.31 eV,suggesting that it should be relatively chemically reactive.     

The crystal structures and physical properties of the solid solution compound Ba₅Y_8-xMn₄O_21-1.5x（x = 0,1）

New oxometallides with the formula Ba5Y8 xMn4O21 1.5x(x = 0,1) are prepared through an atmospherecontrolled solid-state reaction.Two single-phase samples with Ba/Y/Mn atomic ratios 5/8/4(Y8) and 5/7/4(Y7) are obtained.The crystal structures and the physical properties of the compounds are investigated by X-ray powder diffraction,magnetization,conductivity,and dielectricity measurements.The Ba5Y8 xMn4O21 1.5x compound is demonstrated to be a Y-deficient solid solution.The solid solution compound Ba5Y8 xMn4O21 1.5x crystallizes into tetragonal symmetry with the space group I4/m.Detailed structure analysis by Rietveld refinement of the X-ray powder diffraction data reveals that the Y vacancies occur preferentially at the Y(2) site.Thermal magnetization measurements indicate the presence of antiferromagnetic interaction between Mn ions in the compounds,and temperature-dependent resistivity measurements show that insulator-semiconductor transitions occur around 175 K and 170 K for the Y8 and Y7 samples,respectively.Strong frequency dependences of the dielectric constant are observed above ～175 K for the two compounds.     

The molecular structure and the analytical potential energy function of S2^- and S3^-

In this paper, the equilibrium geometry, harmonic frequency and dissociation energy of S2^- and S3^- have been calculated at QCISD/6-311＋＋G（3d2f） and B3P86/6-311＋＋G（3d2f） level. The S2^- ground state is of 2IIg, the S3^- ground state is of 2B1 and S3^- has a bent （C2v） structure with an angle of 115.65° The results are in good agreement with these reported in other literature. For S3^- ion, the vibration frequencies and the force constants have also been calculated. Base on the general principles of microscopic reversibility, the dissociation limits has been deduced. The Murrell-Sorbie potential energy function for S2^- has been derived according to the ab initio data through the least- squares fitting. The force constants and spectroscopic data for S2^- have been calculated, then compared with other theoretical data. The analytical potential energy function of S3^- have been obtained based on the many-body expansion theory. The structure and energy can correctly reappear on the potential surface.     

A k·p analytical model for valence band of biaxial strained Ge on（001） Si_1-xGe_x

In this paper,the dispersion relationship is derived by using the k·p method with the help of the perturbation theory,and we obtain the analytical expression in connection with the deformation potential.The calculation of the valence band of the biaxial strained Ge/(001)Si1-xGex is then performed.The results show that the first valence band edge moves up as Ge fraction x decreases,while the second valence band edge moves down.The band structures in the strained Ge/(001)Si 0.4 Ge 0.6 exhibit significant changes with x decreasing in the relaxed Ge along the [0,0,k] and the [k,0,0] directions.Furthermore,we employ a pseudo-potential total energy package(CASTEP) approach to calculate the band structure with the Ge fraction ranging from x = 0.6 to 1.Our analytical results of the splitting energy accord with the CASTEP-extracted results.The quantitative results obtained in this work can provide some theoretical references to the understanding of the strained Ge materials and the conduction channel design related to stress and orientation in the strained Ge pMOSFET.     

The characteristics of O＋HD （v = 0, j = 0） reaction dynamics

The analytical potential energy function of HDO is constructed at first using the many-body expansion method.The reaction dynamics of O+HD(v = 0,j = 0) in five product channels are all studied by quasi-classical trajectory(QCT) method.The results show that the long-lived complex compound HDO is the dominant product at low collision energy.With increasing collision energy,O+HD → OH+D and O+HD → OD+H exchange reactions will occur with remarkable characteristics,such as near threshold energies,different reaction probabilities,and different reaction cross sections,implying the isotopic effect between H and D.With further increasing collision energy(e.g.,up to 502.08 kJ/mol),O+HD → O+H+D will occur and induce the complete dissociation into single O,H,and D atoms.     

Lattice potential energy and standard molar enthalpy in the formation of 1-dodecylamine hydrobromide (1-C12H25NH3 ·Br)（s）

This paper reports that 1-dodecylamine hydrobromide (1--C₁₂H₂₅NH₃·Br)(s) has been synthesized using the liquid phase reaction method. The lattice potential energy of the compound 1--C₁₂H₂₅NH₃·Br and the ionic volume and radius of the 1--C₁₂H₂₅NH₃⁺ cation are obtained from the crystallographic data and other auxiliary thermodynamic data. The constant-volume energy of combustion of 1--C₁₂H₂₅NH₃·Br(s) is measured to be Δ_c U_m^o(1--C₁₂H₂₅NH₃·Br, s) =--(7369.03±3.28) kJ·mol^-1 by means of an RBC-II precision rotating-bomb combustion calorimeter at T=(298.15±0.001) K. The standard molar enthalpy of combustion of the compound is derived to be Δ_c H_m^o(1--C₁₂H₂₅NH₃·Br, s)=--(7384.52±3.28) kJ·mol ^{- 1} from the constant-volume energy of combustion. The standard molar enthalpy of formation of the compound is calculated to be Δ_f H_m^o(1--C₁₂H₂₅NH₃·Br, s)=--(1317.86±3.67) kJ·mol^-1 from the standard molar enthalpy of combustion of the title compound and other auxiliary thermodynamic quantities through a thermochemical cycle.     

Analytical potential energy function for the electronic states 2^∏1/2 and 2^∏3/2 of O^x2 （x=＋1, -1）

The splitting of potential energy levels for ground state X^2∏g of O^x2 （x = ＋1,-1） under spin-orbit coupling （SOC） has been calculated by using the spin-orbit （SO） multi-configuration quasi-degenerate perturbation theory （SO-MCQDPT）. Their Murrell-Sorbie （M S） potential functions are gained, and then the spectroscopic constants for electronic states 2^∏1/2 and 2^∏3/2 are derived from the M S function. The vertical excitation energies for O^x2 （x = ＋1,-1） are v[O2＋1^（2∏3/2→X^2∏1/2）] =195.652cm^-1, and v[O2^-1（2^∏1/2 →X^2∏3/2）] =182.568cm^-1, respectively. All the spectroscopic data for electronic states 2^∏1/2 and 2^∏3/2 are given for the first time.