Spin polarization effect for molecule Ta2

Density functional theory （DFT） （B3p86） has been used to optimize the structure of the molecule Ta2. The result shows that the ground state of molecule Ta2 is a 7-multiple state and its electronic configuration is ^7∑u^＋, which shows the spin polarization effect for molecule Ta2 of transition metal elements for the first time. Meanwhile, spin pollution has not been found because the wavefunction of the ground state does not mix with those of higher states. So, the fact that the ground state of molecule Ta2 is a 7-multiple state indicates a spin polarization effect of molecule Ta2 of the transition metal elements, i.e. there exist 6 parallel spin electrons and the non-conjugated electrons are greatest in number. These electrons occupy different space orbitals so that the energy of molecule Ta2 is minimized. It can be concluded that the effect of parallel spin of the molecule Ta2 is larger than the effect of the conjugated molecule, which is obviously related to the effect of d-electron delocalization. In addition, the Murrell-Sorbie potential functions with parameters for the ground state ^7∑u^＋ and other states of the molecule Ta2 are derived. The dissociation energy De, equilibrium bond length Re and vibration frequency we for the ground state of molecule Ta2 are 4.5513eV, 0.2433nm and 173.06cm^-1, respectively. Its force constants f2, f3 and f4 are 1.5965×10^2aJ.nm^-2, -6.4722×10^3aJ·nm^-3 and 29.4851×10^4aJ·nm^-4, respectively. Other spectroscopic data we xe, Be and αe for the ground state of Ta2 are 0.2078cm^-1, 0.0315 cm^-1 and 0.7858×10^-4 cm^-1, respectively.     

Spin polarization effect for Co2 molecule

The density functional theory (DFT)(b3p86) of Gaussian 03 has been used to optimize the structure of the Co$_{2}$ molecule, a transition metal element molecule. The result shows that the ground state for the Co$_{2}$ molecule is a 7-multiple state, indicating a spin polarization effect in the Co$_{2}$ molecule. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state is not mingled with wavefunctions of higher-energy states. So for the ground state of Co$_{2}$ molecule to be a 7-multiple state is the indicative of spin polarization effect of the Co$_{2}$ molecule, that is, there exist 6 parallel spin electrons in a Co$_{2}$ molecule. The number of non-conjugated electrons is the greatest. These electrons occupy different spacial orbitals so that the energy of the Co$_{2}$ molecule is minimized. It can be concluded that the effect of parallel spin in the Co$_{2}$ molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell--Sorbie potential functions with the parameters for the ground state and the other states of the Co$_{2}$ molecule are derived. The dissociation energy $De$ for the ground state of Co$_{2}$ molecule is 4.0489eV, equilibrium bond length $R_{\rm e}$ is 0.2061~nm, and vibration frequency $\omega _\e $ is 378.13~cm$^{ - 1}$. Its diatomic molecule force constants $f_2$, $f_3$, and $f_4$ are 2.4824~aJ$\cdot$nm$^{ - 2}$, -7.3451~aJ$\cdot$nm$^{ - 3}$, and 11.2222~aJ$\cdot$nm$^{ - 4 }$respectively(1~aJ=$10^{-18}$~J). The other spectroscopic data for the ground state of Co$_{2}$ molecule $\omega_{\e}\chi _{\e}$, $B_{\e}$, and $\alpha_{\e}$ are 0.7202~cm$^{-1}$, 0.1347~cm$^{-1 }$, and 2.9120$\times $ 10$^{-1}$~cm$^{-1}$ respectively. And $\omega_{\e}\chi _{\e}$ is the non-syntonic part of frequency, $B_{\e}$ is the rotational constant, $\alpha_{\e}$ is revised constant of rotational constant for non-rigid part of Co$_2$ molecule.     

Spin polarization effect for Os2 molecule

Density functional Theory （DFT） （B3p86） of Gaussian03 has been used to optimize the structure of Os2 molecule. The result shows that the ground state for Os2 molecule is 9-multiple state and its electronic configuration is ^9∑^＋g, which shows spin polarization effect of Os2 molecule of transition metal elements for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions with higher energy states. So, the fact that the ground state for Os2 molecule is a 9-multiple state is indicative of spin polarization effect of Os2 molecule of transition metal elements. That is, there exist 8 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Os2 molecule is minimized. It can be concluded that the effect of parallel spin of Os2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state ^9∑^＋g and other states of Os2 molecule are derived. Dissociation energy De for the ground state of Os2 molecule is 3.3971eV, equilibrium bond length Re is 0.2403nm, vibration frequency ωe is 235.32cm^-1. Its force constants f2, f3, and f4 are 3.1032×10^2aJ·nm^-2, -14.3425×10^3aJ·nm^-3 and 50.5792×10^4aJ·nm^-4 respectively. The other spectroscopic data for the ground state of Os2 molecule ωexe, Be and ae are 0.4277cm^- 1, 0.0307cm^- 1 and 0.6491 × 10^-4cm^-1 respectively.     

Electron spin resonance study of the Ba-doping manganite Nd0.5Sr0.5MnO3

We have performed magnetization measurements and electron spin resonance （ESR） on polycrystalline manganites of Nd0.5Sr0.5-xBaxMnO3 （x = 0.1）. Phase separation and phase transitions are observed from the susceptibility and the ESR spectra data. Between 260 K （～ Tc） and 185 K （～ TN）, the system coexists of the paramagnetic phase and the ferromagnetic （FM） phase. Between 185 K and 140 K, the system coexists of the FM phase and the antiferromagnetic （AFM） phase. These results indicate that the system has a very complex magnetic state due to the origin of the instability stemming from manganite Nd0.5Sr0.4Ba0.1MnO3 by partially substituting the larger Ba^2＋ ions for the smaller Sr^2＋ ions.     

Study on spectroscopic parameters and molecular constants of HCl(X~1Σ~+) molecule by using multireference configuration interaction approach

Equilibrium internuclear separations, harmonic frequencies and potential energy curves (PECs) of HCl($X^{1}\Sigma ^{ + })$ molecule are investigated by using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with a series of correlation-consistent basis sets in the valence range. The PECs are all fitted to the Murrell--Sorbie function, and they are used to accurately derive the spectroscopic parameters ($D_{\rm e}$, $D_{0}$, $\omega_{\rm e}\chi_{\rm e}$, $\alpha_{\rm e}$ and $B_{\rm e})$. Compared with the available measurements, the PEC obtained at the basis set, aug-cc-pV5Z, is selected to investigate the vibrational manifolds. The constants $D_{0}$, $D_{\rm e}$, $R_{\rm e}$, $\omega_{\rm e}$, $\omega_{\rm e}\chi_{\rm e}$, $\alpha_{\rm e}$ and $B_{\rm e}$ at this basis set are 4.4006~eV, 4.5845~eV, 0.12757~nm, 2993.33~cm$^{ - 1}$, 52.6273~cm$^{ - 1}$, 0.2981~cm$^{ - 1}$ and 10.5841~cm$^{ - 1}$, respectively, which almost perfectly conform to the available experimental results. With the potential determined at the MRCI/aug-cc-pV5Z level of theory, by numerically solving the radial Schr\"{o}dinger equation of nuclear motion in the adiabatic approximation, a total of 21 vibrational levels are predicted. Complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are reproduced, which are in excellent agreement with the available Rydberg--Klein--Rees data. Most of these theoretical vibrational manifolds are reported for the first time to the best of our knowledge.     

Enhanced optical nonlinear absorption of graded Au--TiO2 composite films

This paper reports that single-layer and graded Au-TiO2 granular composite films with Au atom content 15%- 66% were prepared by using reactive co-sputtering technique. The third-order optical nonlinearity of single-layer and graded composite films was investigated by using s- and p-polarized Z-scans in femtosecond time scale. The nonlinear absorption coefficient βeff of single-layer Au-TiO2 films is measured to be -2.3×10^3-0.76×10^3 cm/GW with Au atom content 15%-66%. The βeff value of the 10-layer Au-TiO2 graded film is enhanced to be -2.1×10^4cm/GW calculated from p-polarized Z-scans, which is about ten times the maximum βeff of single-layer films. Broadened response in the wavelength region 730-860 nm of the enhanced optical nonlinearity of graded Au-TiO2 composite films was also investigated.     

The effects of interstitial oxygen on superconducting electronic phases in strontium and oxygen co-doped La1.937Sr0.063CuO4＋δ

Strontium and oxygen co-doped La1.937Sr0.063CuO4＋δ superconductor with Tc≈ 40K, which is obtained by oxidizing strontium-doped starting ceramic sample La1.937Sr0.063CuO4 in NaC10 solution, is annealed under different conditions to allow interstitial oxygen to redistribute. The evolution of the intrinsic superconducting property with the oxygen redistribution is studied in detail by magnetic measurements in various fields. It is found that there occurs the electronic phase separation from the single superconducting phase with Tc ≈ 40 K into two coexisting superconducting states with values of Tc： 15 and 40K or of 15 and 35 K in this system, depending on annealing condition. Our results indicate that the 15, 35 and 40 K superconducting phases associated with the excess oxygen redistribution are all thermodynamically meta-stable intrinsic states in this Sr/O co-doped cuprate.     

Elastic collisions between Si and D atoms at low temperatures and accurate analytic potential energy function and molecular constants of the SiD（χ^2П） radical

Interaction potential of the SiD(X2Π) radical is constructed by using the CCSD(T) theory in combination with the largest correlation-consistent quintuple basis set augmented with the diffuse functions in the valence range. Using the interaction potential, the spectroscopic parameters are accurately determined. The present D0, De, Re, ωe, αe and Be values are of 3.0956 eV, 3.1863 eV, 0.15223 nm, 1472.894 cm-1, 0.07799 cm-1 and 3.8717 cm-1, respectively, which are in excellent agreement with the measurements. A total of 26 vibrational states is predicted when J=0 by solving the radial Schro¨dinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J=0 are reported for the first time, which are in good accord with the available experiments. The total and various partial-wave cross sections are calculated for the elastic collisions between Si and D atoms in their ground states at 1.0×10-11–1.0×10-3 a.u. when the two atoms approach each other along the SiD(X2Π) potential energy curve. Four shape resonances are found in the total elastic cross sections, and their resonant energies are of 1.73×10-5, 4.0×10-5, 6.45×10-5 and 5.5×10-4 a.u., respectively. Each shape resonance in the total elastic cross sections is carefully investigated. The results show that the shape of the total elastic cross sections is mainly dominated by the s partial wave at very low temperatures. Because of the weakness of the shape resonances coming from the higher partial waves, most of them are passed into oblivion by the strong s partial-wave elastic cross sections.     

SF_6分子最高占据轨道对称性的判断

量化计算是理论研究分子的重要手段,对于具有高对称群的分子,采用子群计算是常用的方法.分子的电子态或分子轨道等的对称性在子群的表示中会出现重迭,从而不能从子群的结果直接给出电子态或分子轨道对称性的归属.本文以如何判断SF6基态1 A_(1g)的电子组态中最高占据轨道的对称性为例来解决这个问题.针对某些文献中的SF6基态1 A1g的电子组态中,最高占据轨道对称性是T_(1g)却写成T_(2g)的问题,采用Molpro量化计算软件,对SF6基态的平衡结构,进行了HF/6-311G*计算,得到了能量三重简并的最高占据轨道的函数表达式,进而运用O_h群的对称操作作用在三个轨道函数上,得到各操作的矩阵表示,于是得到特征标,最后确定了最高占据轨道为T_(1g)对称性.     

Accurate studies of dissociation energies and vibrational energies on alkali metals

This paper studies full vibrational spectra {Ev} and molecular dissociation energies De by using conventional least-squares （LS） fitting and an algebraic method （AM） proposed recently for 10 diatomic electronic states of ^7Li2, Na2, NaK and NaLi molecules based on some known experimental vibrational energies in a subset [Ev^expt] respectively. Studies show that： （1） although both the full AM spectrum {Ev^AM} and the LS spectrum {Ev^LS} can reproduce the known experimental energies in [Ev^expt], the {EAM} is superior to the {Ev^LS} in that the high-lying AM vibrational energies which may not be available experimentally have better or much better accuracy than those LS counterparts in {Ev^LS}, and so is the AM dissociation energy De^AM; （2） the main source of the errors in the data obtained by using the LS fitting is that the fitting which is just a pure mathematical process does not use any physical criteria that must be satisfied by the full vibrational spectrum, while the AM method does. This study suggests that when fitting or solving a physical equation using a set of source data, it is important not only to apply a proper mathematical tool, but also to use correct physical criteria which measure the physical properties of the data, kick out those data having bigger errors, and impose conditional convergence on the numerical process.     

Elastic collisions of sulfur and hydrogen in their ground states at low temperatures and spectroscopic parameters of SH（X^2∏） radical

This paper constructs the interaction potential of the SH（X^2∏） radical by using the coupled-cluster singlesdoubles-approximate-triples theory combining the correlation-consistent quintuple basis set augmented with the diffuse functions, aug-cc-pV5Z, in the valence range. Employing the potential, it accurately determines the spectroscopic parameters. The present De, Re, ωe, ωeχe, ae and Be values are of 3.7767eV, 0.13424nm, 2699.846 cm^-1, 47.7055 cm^-1, 0.2639cm^-1 and 9.4414 cm^-1, respectively, which are in excellent agreement with those obtained from the measure- ments. A total of 19 vibrational states has been found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the experimental results. The total and various partial-wave cross sections are computed for the elastic collisions of sulfur and hydrogen in their ground states at low temperatures when two atoms approach each other along the SH（X^2∏） potential energy curve. Over the impact energy range from 1.0×10^-11 to 1.0×10^-4 a.u., eight shape resonances have been found in the total elastic cross sections. For each shape resonance, the resonant energy is accurately calculated. Careful investigations have pointed out that these resonances result from the 1 = 0, 1, 2, 3, 4, 6, 7, 8 partial-wave contributions.     

First-principles investigation of BAs and BxGa1-xAs alloys

First-principles investigation of BAs and BxGa1-xAs alloys Using first-principles calculations in the generalized gradient approximation, the electronic properties of BAs and BxGa1-xAs alloys are studied. At the Brillouin-zone centre, the lowest conduction band is the three-degenerate p-like Г15c state rather than s-like Г1c state, and the conduction band minimum （CBM） is along the A line between the Г and X points-at approximately 11/14（1,0,0）2π/a. With boron content at 0%-18.75%, BxGa1-xAs alloys have a small （2.6 eV） and relatively composition-independent band-gap bowing parameter, the band-gap increases monotonically by -18meV/B% with increasing boron content. In addition, the formation enthalpies of mixing for BxGa1-xAs alloys with boron content at 6.25% and 12.5% are calculated, and the large formation enthalpies may explain the difficulty in alloying boron to GaAs.     

Elastic scattering of two H（^2Sg） and N（^4Su） atoms at low temperatures and accurate spectroscopic parameters of NH （X^3∑^-） radical

This paper reports that the interaction potential for the X3Z- state of NH radical is constructed at the CCSD（T）/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters （De, Re, ωe, ωeχe, αe and Be） and their values are of 3.578eV, 0.10368nm, 3286.833cm^-1, 78.433cm^-1, 0.6469cm^-1 and 16.6735cm^-1 respectively, which are in excellent agreement with the experiments. Then the total of 14 vibrational states has been found when J=0 by solving the radial Schrodinger equation of nuclear motion. For each vibrational state, the vibrational manifolds are reported for the first time. And last, the total cross sections, s-wave, p-wave and d-wave cross sections are computed for the elastic collisions between two ground-state atoms （hydrogen and nitrogen） at low temperatures. It finds that the total elastic cross sections are dominated by s-wave scattering when the collision energy is below 10^-6a.u. The pronounced shape resonance is found at energy of 6.1 × 10^-6a.u. Calculations have shown that the shape resonance comes from the p-wave contributions.     

Kiselev黑洞的热力学性质和物质吸积特性

本文考虑带有黑洞视界和宇宙视界的Kiselev时空.研究以黑洞视界和宇宙视界为边界的系统的热力学性质.统一地给出了两个系统的热力学第一定律;在黑洞视界半径远小于宇宙视界半径的情况下,近似地计算了通过宇宙视界和黑洞视界的热能.然后,探讨Kiselev时空的物质吸积特性.在吸积能量密度正比于背景能量密度的条件下给出黑洞的吸积率,讨论了黑洞吸积率与暗能量态方程参数的关系.     

Judd--Ofelt analysis of spectra and experimental evaluation of laser performance of Tm3+ doped Lu2SiO5 crystal

This paper reports that the Tm^3＋：Lu2SiO5 （Tm：LSO） crystal is grown by Czochralski technique. The roomtemperature absorption spectra of Tm：LSO crystal are measured on a b-cut sample with 4 at.% thulium. According to the obtained Judd-Ofelt intensity parameters Ω2=9.3155×10^-20 cm^2, Ω4=8.4103×10^-20 cm^2, Ω6=1.5908×10^-20 cm^2, the fluorescence lifetime is calculated to be 2.03 ms for ^3F4 → ^3H6 transition, and the integrated emission cross section is 5.81×10^-18 cm^2. Room-temperature laser action near 2μm under diode pumping is experimentally evaluated in Tm：LSO. An optical-optical conversion efficiency of 9.1% and a slope efficiency of 16.2% are obtained with continuouswave maximum output power of 0.67 W. The emission wavelengths of Tm：LSO laser are centred around 2.06μm with spectral bandwidth of -13.6 nm.     

Effects of exchange interaction and spin-fluctuation on the magnetic and magneto-optic properties of NdF3

The exchange interaction between the electrons in the different magnetic ions and the spin-fluctuation of the magnetic ions exist in the paramagnetic media NdF3. The exchange interaction between the electrons in the different magnetic ions may be equivalent to an effective field Hin that is in direct proportion to the magnetization M. The spin-fluctuation of the magnetic ions leads the coefficient of the effective field to vary with temperature. The effective field is given as Hin = -（0.75 ＋ 0.22T） × 10^-5M in NdF3. When the secondary crystal field effect is taken into account, the magnetic susceptibility and Verdet constant are calculated for NdF3 by means of the effective field Hin and the applied field He. The calculated results are in agreement with the measured ones.     

High energy electron radiation effect on Ni/4H-SiC SBD and Ohmic contact

The Ni/4H-SiC Schottky barrier diodes (SBDs) and transfer length method (TLM) test patterns of Ni/4H-SiC Ohmic contacts were fabricated, and irradiated with 1~MeV electrons up to a dose of 3.43× 10¹⁴~e/cm^-2. After radiation, the forward currents of the SBDs at 2~V decreased by about 50%, and the reverse currents at -200~V increased by less than 30%. Schottky barrier height (φ _B ) of the Ni/4H-SiC SBD increased from 1.20~eV to 1.21~eV under 0~V irradiation bias, and decreased from 1.25~eV to 1.19~eV under -30~V irradiation bias. The degradation of φ _B could be explained by the variation of interface states of Schottky contacts. The on-state resistance (R_s) and the reverse current increased with the dose, which can be ascribed to the radiation defects in bulk material. The specific contact resistance (\rho_c) of the Ni/SiC Ohmic contact increased from 5.11× 10⁵~Ωega.cm² to 2.97× 10^-4~Ωega.cm².     

Mutual recombination in slow Si^＋ ＋ H^- collisions

This paper studies the process of mutual neutralization of Si^＋ and H^- ions in slow collisions within the multichannel Landau-Zener model. All important ionic-covalent couplings in this collision system are included in the collision dynamics. The cross sections for population of specific final states of product Si atom are calculated in the CM energy range 0.05 e∨/u-5 ke∨/u. Both singlet and triplet states are considered. At collision energies below -10 e∨/u, the most populated singlet state is Si（3p4p, ^1S0）, while for energies above -150e∨/u it is the Si（3p, 4p, ^1P1） state. In the case of triplet states, the mixed 3p4p（^3S1 ＋^3P0） states are the most populated in the entire collision energy range investigated. The total cross section exhibits a broad maximum around 200 300e∨/u and for ECM ≤ 10e∨/u it monotonically increases with decreasing the collision energy, reaching a value of 8 × 10^-13 cm^2 at ECM = 0.05 e∨/u. The ion-pair formation process in Si（3p^2 ^3PJ）＋H（1s） collisions has also been considered and its cross section in the considered energy range is very small （smaller than 10^-20 cm^2 in the energy region below 1 ke∨/u）.     

Theoretical study on the transition properties of AlF

Potential energy curves of the X$^{1}\Sigma ^{+}$ and A$^{1}\Pi $ states of the AlF molecule are studied through the combination of the multi-reference configuration interaction (MRCI) approach and Davidson corrections (MRCI$+$Q). The AWCV5Z basis set is employed in the calculations. The transition dipole moments (TDMs) of the A$^{1}\Pi \leftrightarrow {\rm X}^{1}\Sigma^{+}$ transition are explored based on the AWCV5Z basis set and (4, 2, 2, 0) active space. The Schrödinger equation is solved via the LEVEL 8.2 program, and the vibrational levels and rotational constants of the X$^{1}\Sigma^{+}$ and A$^{1}\Pi $ states are calculated. It is shown that the AlF molecule has high diagonal Franck-Condon factors ($f_{00}=0.9949$ and $f_{11}=0.9854$) and large Einstein coefficients for the transition of A$^{1}\Pi {(\nu }'=0)\leftrightarrow {\rm X}^{1}\Sigma^{+}{\rm (\nu }'=0)$. In addition, the radiative lifetimes of the vibrational levels are close to 10$^{-9}$ s for the A$^{1}\Pi $ state. The line intensities of the A$^{1}\Pi {\rm (\nu }'=4-15)\leftrightarrow {\rm X}^{1}\Sigma^{+}{\rm (\nu }'=0)$ transitions are also calculated. The calculated TDMs and transition probabilities in this work are credible and provide some guidance for the study of similar transitions, particularly for exploring interstellar space.     

Ab initio calculations of the ionization spectrum of SO2

The ionization spectrum of sulfur dioxide has been successfully studied by using the symmetry-adapted-cluster configuration-interaction （SAC-CI） general-R and SD-R methods and the basis set correlation-consistent polarized valence triple-zeta （cc-pVTZ）. The SAC-CI general-R method reproduces the experimental spectrum well for both the main peaks and the satellite peaks of ionization spectrum of SO2. The sequence of ionic states corresponding to main peaks of SO2 has been re-determined according to the SAC-CI conclusions and it is reordered as X^2A1, A^2B2, B2A2, C^2B1,D^2A1, E^2B2 and F^2A1. Besides, the equilibrium structures and adiabatic ionization potentials （AIPs） of ionic states of main peaks of SO2 are calculated by using the SAC-CI SD-R method.