Investigations on spectroscopic parameters, vibrational levels, classical turning points and inertial rotation and centrifugal distortion constants for the X1∑+g state of sodium dimer

The density functional theory (B3LYP, B3P86) and the quadratic configuration-interaction method including single and double substitutions (QCISD(T), QCISD) presented in Gaussian03 program package are employed to calculate the equilibrium internuclear distance $R_{\rm e}$, the dissociation energy $D_{\rm e }$ and the harmonic frequency $\omega _{\rm e}$ for the $X{}^{1}\Sigma^{ + }_{\rm g}$ state of sodium dimer in a number of basis sets. The conclusion is gained that the best $R_{\rm e}$, $D_{\rm e}$ and $\omega _{\rm e}$ results can be attained at the QCISD/6-311G(3df,3pd) level of theory. The potential energy curve at this level of theory for this state is obtained over a wide internuclear separation range from 0.16 to 2.0~nm and is fitted to the analytic Murrell--Sorbie function. The spectroscopic parameters $D_{\rm e}$, $D_{0}$, $R_{\rm e}$, $\omega _{\rm e}$, $\omega _{\rm e}\chi _{\rm e}$, $\alpha _{\rm e}$ and $B_{\rm e}$ are calculated to be 0.7219~eV, 0.7135~eV, 0.31813~nm, 151.63~cm$^{ - 1}$, 0.7288~cm$^{ - 1}$, 0.000729~cm$^{ - 1}$ and 0.1449~cm$^{ - 1}$, respectively, which are in good agreement with the measurements. With the potential obtained at the QCISD/6-311G(3df,3pd) level of theory, a total of 63 vibrational states is found when $J=0$ by solving the radial Schr\"{o}dinger equation of nuclear motion. The vibrational level, corresponding classical turning point and inertial rotation constant are computed for each vibrational state. The centrifugal distortion constants ($D_{\upsilon }\, H_{\upsilon }$, $L_{\upsilon }$, $M_{\upsilon }$, $N_{\upsilon }$ and $O_{\upsilon })$ are reported for the first time for the first 31 vibrational states when $J=0$.     

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.     

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.     

Effect of substrate temperature on the growth and properties of boron-doped microcrystalline silicon films

Highly conductive boron-doped hydrogenated microcrystalline silicon (\mu c-Si:H) films are prepared by very high frequency plasma enhanced chemical vapour deposition (VHF PECVD) at the substrate temperatures $T_{\rm S})$ ranging from 90$^\circ$C to 270$^\circ$C. The effects of $T_{\rm S}$ on the growth and properties of the films are investigated. Results indicate that the growth rate, the electrical (dark conductivity, carrier concentration and Hall mobility) and structural (crystallinity and grain size) properties are all strongly dependent on $T_{\rm S}$. As $T_{\rm S}$ increases, it is observed that 1) the growth rate initially increases and then arrives at a maximum value of 13.3 nm/min at $T_{\rm S}$=210$^\circ$C, 2) the crystalline volume fraction ($X_{\rm c})$ and the grain size increase initially, then reach their maximum values at $T_{\rm S}$=140$^\circ$C, and finally decrease, 3) the dark conductivity ($\sigma _{\rm d})$, carrier concentration and Hall mobility have a similar dependence on $T_{\rm S}$ and arrive at their maximum values at $T_{\rm S}$=190$^\circ$C. In addition, it is also observed that at a lower substrate temperature $T_{\rm S}$, a higher dopant concentration is required in order to obtain a maximum $\sigma _{\rm d}$.     

Effect of R substitution on magnetic properties and magnetocaloric effects of La1-xRxFe11.5Si1.5 compounds with R=Ce, Pr and Nd

<正>Magnetic properties and magnetocaloric effects of La_1-xR_xFe₁₁₀₅ Si₉105)（R=Pr,（0≤x≤0.5）;R = Ce and Nd, （0≤x≤0.3）） compounds are investigated.Partially replacing La with R = Ce,Pr and Nd in La_1-xR_xFe_11.5Si_1.5 leads to a reduction in Curie temperature due to the lattice contraction.The substitution of R for La causes an enhancement in field-induced itinerant electron metamagnetic transition,which leads to a remarkable increase in magnetic entropy change△S_m and also in hysteresis loss.However,a high effective refrigerant capacity RC_eff is still maintained in La_1-xR_xFe_11.5Si_1.5.In the present samples,a large△S_m and a high RC_eff have been achieved simultaneously.     

Novel material for nonvolatile ovonic unified memory (OUM)－Ag11In12Te26Sb51 phase change semiconductor

In this paper, Ag_{11}In_{12}Te_{26}Sb_{51} phase change semiconductor films have been prepared by dc sputtering. The crystallization behaviour of amorphous Ag_{11}In_{12}Te_{26}Sb_{51} thin films was investigated by using differential scanning calorimetry and x-ray diffraction. It was found that the crystallization temperature is about 483K and the melting temperature is 754.8K and the activation energy for crystallization, E_a, is 2.07eV. The crystalline Ag_{11}In_{12}Te_{26}Sb_{51} films were obtained using initializer. The initialization conditions have a great effect on the sheet resistance of Ag_{11}In_{12}Te_{26}Sb_{51} films. We found that the effect of the initialization condition on the sheet resistance can be ascribed to the crystallinity of Ag_{11}In_{12}Te_{26}Sb_{51} films. The sheet resistance of the amorphous (R_{amo}) film is found to be larger than 1×10^6Ω and that of the crystalline (R_{cry}) film lies in the range from about 10^3 to 10^4Ω. So we have the ratio R_{amo}/R_{cry}=10^2～10^3, which is sufficiently large for application in memory devices.     

Investigation of analytical harmonic frequency and potential energy function,vibrational levels for the X^2∑^＋ and A^2Л states of CN radical

This paper calculates the equilibrium structure and the potential energy functions of the ground state （X^2∑^＋） and the low lying excited electronic state （A^2Л） of CN radical are calculated by using CASSCF method. The potential energy curves are obtained by a least square fitting to the modified Murrell-Sorbie function. On the basis of physical theory of potential energy function, harmonic frequency （ωe） and other spectroscopic constants （ωeχe, βe and αe） are calculated by employing the Rydberg-Klei-Rees method. The theoretical calculation results are in excellent agreement with the experimental and other complicated theoretical calculation data. In addition, the eigenvalues of vibrational levels have been calculated by solving the radial one-dimensional SchrSdinger equation of nuclear motion using the algebraic method based on the analytical potential energy function.     

Potential energy surfaces of ozone in the ground state

Equilibrium parameters of ozone, such as equilibrium geometry structure parameters, force constants and dissociation energy are presented by CBS-Q {\it ab initio} calculations. The calculated equilibrium geometry structure parameters and energy are in agreement with the corresponding experimental values. The potential energy function of ozone with a C离解能;空气;能量表面;地面ozone, potential energy surface, barrier, dissociation energyProject supported by the National Natural Science Foundation of China (Grant Nos~10376021 and 10676025), and the Scientific Research Fund of Sichuan Provincial Education Department, China (Grant No~2006A131).2006-10-08Equilibrium parameters of ozone, such as equilibrium geometry structure parameters, force constants and dissociation energy are presented by CBS-Q ab initio calculations. The calculated equilibrium geometry structure parameters and energy are in agreement with the corresponding experimental values. The potential energy function of ozone with a C2v symmetry in the ground state is described by the simplified Sorbie-Murrell many-body expansion potential function according to the ozone molecule symmetry. The contour of bond stretching vibration potential of an O3 in the ground state, with a bond angle （θ） fixed, and the contour of O3 potential for O rotating around O1-O （R1）, with O1-O bond length taken as the one at equilibrium, are plotted. Moreover, the potentials are analysed.     

Thickness-dependent magnetic properties in Pt/[Co/Ni]n multilayers with perpendicular magnetic anisotropy

We systematically investigated the Ni and Co thickness-dependent perpendicular magnetic anisotropy (PMA) coefficient, magnetic domain structures, and magnetization dynamics of Pt(5 nm)/[Co($t_{\rm Co}$)/Ni($t_{\rm Ni}$)]$_{5}$/Pt(1 nm) multilayers by combining the four standard magnetic characterization techniques. The magnetic-related hysteresis loops obtained from the field-dependent magnetization $M$ and anomalous Hall resistivity (AHR) $\rho_{{xy}}$ showed that the two serial multilayers with $t_{\rm Co} = 0.2$ nm and 0.3 nm have the optimum PMA coefficient $K_{\rm U}$ as well as the highest coercivity $H_{\rm C}$ at the Ni thickness $t_{\rm Ni}= 0.6 $ nm. Additionally, the magnetic domain structures obtained by magneto-optic Kerr effect (MOKE) microscopy also significantly depend on the thickness and $K_{\rm U}$ of the films. Furthermore, the thickness-dependent linewidth of ferromagnetic resonance is inversely proportional to $K_{\rm U}$ and $H_{\rm C}$, indicating that inhomogeneous magnetic properties dominate the linewidth. However, the intrinsic Gilbert damping constant determined by a linear fitting of the frequency-dependent linewidth does not depend on the Ni thickness and $K_{\rm U}$. Our results could help promote the PMA [Co/Ni] multilayer applications in various spintronic and spin-orbitronic devices.     

Probing the medium effect and isospin dependence of the in-medium nucleon--nucleon cross section in heavy ion collisions

Probing in-medium nucleon-nucleon （NN） cross section σ1/NN（α） in heavy ion collisions has been investigated by means of the isospin-dependent quantum molecular dynamics （IQMD） with the isospin- and momentum-dependent interaction （IMDI（T））. It is found that there are the very obvious medium effect and the sensitive isospin-dependence of nuclear stopping R on the in-medium NN cross section α1/NN（α） in the nuclear reactions induced by halo-neutron projectile and the same-mass stable projectile. However, R induced by the neutron-halo projectile is obviously lower than that induced by the corresponding stable projectile. In particular, there is a very obvious dependence of R on the medium effect of σ1/NN（α） in the whole beam energy region for the above two kinds of projectiles. Therefore, the comparison between the results of R＇s in the reactions induced by the neutron-halo projectile and the corresponding same-mass stable projectile is a more favourable probe for extracting the information of σ1/NN（α） because of adding a new judgement.[第一段]