MgO分子B^1Σ^+-X^1Σ^+带系及MgH分子A^2Π-X^2Σ^+带系振子强度的计算

选用ＳＴＯ４Ｇ双ζ扩展基组，用单组态自洽场方法计算分子轨道，然后作较大规模的组态相互作用计算，得到分子电子态的能量和波函数。在偶极近似下，进一步计算了ＭｇＯ分子Ｂ１Σ＋－Ｘ１Σ＋带系及ＭｇＨ分子Ａ２Π－Ｘ２Σ＋带系的振子强度，其值分别为ｆ１＝１．６２２×１０－３，ｆ２＝１．８１４×１０－３。

Deposition of High Quality GaN Film Under High ECR Plasma Density

Aim To investigate the influence of ion density( n i) on the deposition of wurtzite GaN films on the substrate of α Al 2O 3(0001) by electron cyclotron resonance plasma. Methods Langmuir probe measurement, Double crystal X ray diffraction and Hall measurement were used. Results The quality of GaN film strongly depended on its growth condition. The higher ion density resulted in a higher amount ratio of N/Ga and a lower background electron concentration of GaN film. When the GaN was prepared in the ion density of 2 0×10 11 cm -3 , the amount ratio of N/Ga was close to 1, the electron background density was 3 7×10 18 cm -3 and its full width at half magnitude(FWHM) was 16?arcmin. Conclusion The quality of GaN film can be improved by raising the plasma density.

A NEW CONTROL METHOD FOR ULTRASONIC MOTOR

A new method for the control of the speed of an ultrasonic motor and its implementation are proposed. The method is merely used by detecting the time when motor′s monitor signal reaches a non zero reference value than a zero one, the direction, in which the driving frequency of the motor should be shifted, can be promptly calculated. With the aid of a CPU and the phase locked frequency doubling technique, the motor can be steadily driven in a wide range of frequency and the optimum frequency can be captured rapidly and precisely. Experiment shows that the above method is available.

Energies and Transition Rates of Low-Lying Excited States for Beryllium

Low lying excited states of beryllium are calculated with multiconfiguration interaction method. The relativisitic corrections and mass polarization are included. The oscillator strength and radiation rates are also calculated. Our results are in good agreement with other theoretical data.

Nonzero Temperature Squeezing of the Time—Dependent Harmonic Oscillator and the Applications to the Capacitive Coupled Electric Circuit

A new way to calculate the nonzero temperature quantum fluctuations of the time-dependent harmonicoscillator is proposed and the properties of squeezing are exactly given. The method is applied to the capacitive coupledelectric circuit. It is explicitly shown that squeezing can appear and the squeezing parameters are related to the physicalquantities of the coupled circuit.

Fidelity and Mutual Entropy in Mixed States for Fermi-resonance Coupling Vibrations of CS2

The dynamics of four fidelities is studied for mixed coherent states and mixed squeezed states of Fermi-resonance coupling vibrations in molecule CS2. It is demonstrated that those fidelities are dominant-positively correlated with each other, one of which by Wang et al. （Phys. Lett. A 373, 58 （2008）） is the most striking in dominant anti-correlation with quantum mutual entropy. That is useful for molecular quantum computing and quantum information.

Bidirectional Quantum Secure Direct Communication Network Protocol with Hyperentanglement

We propose a bidirectional quantum secure direct communication(QSDC) network protocol with the hyperentanglment in both the spatial-mode ad the polarization degrees of freedom of photon pairs which can in principle be produced with a beta barium borate crystal.The secret message can be encoded on the photon pairs with unitary operations in these two degrees of freedom independently.Compared with other QSDC network protocols,our QSDC network protocol has a higher capacity as each photon pair can carry 4 bits of information.Also,we discuss the security of our QSDC network protocol and its feasibility with current techniques.

Kinetics and Mechanism of Catalytic Reduction of U(Ⅵ)with Hydrazine on Platinum Catalysts in Nitric Acid Media

The kinetics of U(IV)produced by hydrazine reduction of U(VI)with platinum as a catalyst in nitric acid media was studied to reveal the reaction mechanism and optimize the reaction process.Electron spin resonance(ESR)was used to determine the influence of nitric acid oxidation.The effects of nitric acid,hydrazine,U(VI)concentration,catalyst dosage and temperature on the reaction rate were also studied.In addition,the simulation of the reaction process was performed using density functional theory.The results show that the influence of oxidation on the main reaction is limited when the concentration of nitric acid is below 0.5 mol/L.The reaction kinetics equation below the concentration of 0.5 mol/L is found as:−dc(UO_(2)^(2+))/dt=kc^(0.5323)(UO_(2)^(2+))c^(0.2074)(N_(2)H_(5)^(+))c^(−0.2009)(H^(+)).When the temperature is 50℃,and the solid/liquid ratio r is 0.0667 g/mL,the reaction kinetics constant is k=0.00199(mol/L)^(0.4712)/min.Between 20℃ and 80℃,the reaction rate gradually increases with the increase of temperature,and changes from chemically controlled to diffusion-controlled.The simulations of density functional theory give further insight into the influence of various factors on the reaction process,with which the reaction mechanisms are determined according to the reaction kinetics and the simulation results.

Model Potential Calculations of Oscillator Strength Spectra of Rydberg Li Atoms in External Fields

By combining the B-spline basis set with model potential (B-spline + MP),we present oscillator strengthspectra of Rydberg Li atoms in external fields.The photoabsorption spectra are analyzed.Over the narrow energyranges considered in this paper,the structure of the spectra can be independent of the initial state chosen for a givenatom.Our results are in good agreement with previous high-precision experimental data and theoretical calculations,where the R-matrix approach together with multichannel quantum defect theory (R-matrix+MQDT) was used.It issuggested that the present methods can be applied to deal with the oscillator strength spectra of Rydberg atoms incrossed electric and magnetic fields.

Generation of SU(2)Coherent States for a Cavity Mode and a Collective Atomic Mode

We propose a scheme for generation of SU（2） coherent states for an atomic ensemble and a cavity mode. In the scheme a collection of two-level atoms resonantly interact with a single-mode quantized field. Under certain conditions, the system can evolve from a Fock state to a highly entangled SU（2） coherent state. The operation speed increases as the number of atoms increases, which is important in view of deeoherence.

Expression of endothelial nitric oxide synthase and vascular endothelial growth factor in association with neovascularization in human primary astrocytoma

Objective: To investigate the relationship between the expression of endothelial nitric oxide synthase (eNOS), vascular endothelial growth factor (VEGF) and angiogenesis in primary astrocytoma. Methods: Thirty-seven primary astrocytomas and 4 astrocytic hyperplasia samples were collected and divided into three groups according to histological grade. The expression of eNOS, VEGF and factorⅧ related antigen (FⅧRAg) were assayed by immunohistochemistry. Microvascular density was assessed by FⅧRAg immunoreactivity. The intensity of immunoreactivity was graded according to the percentage of positive tumor cells. Results: No eNOS and VEGF were expressed in the astrocytes and vascular endothelium in astrocytic hyperplasia. The expression of eNOS or VEGF was light in low-grade astrocytoma and strong in glioblastoma. eNOS expression in astrocytoma was very positively correlated with VEGF. eNOS and VEGF expression in anaplastic astrocytoma was median in contrast to the low grade astrocytoma and glioblastoma. Lower microvascular density was found in low grade astrocytoma than that in higher grade malignant ones. The expressions of eNOS and VEGF were correlated with microvascular density and tumor malignancy. Conclusion: This finding suggests that eNOS and VEGF may have cooperative effect in tumor angiogenesis and play an important role in the pathogenesis of primary astrocytoma.

Theoretical Calculations of Transition Probabilities and Oscillator Strengths for Sc（Ⅲ） and Y（Ⅲ）

The Weakest Bound Electron Potential Model theory is used to calculate transition probability-values and oscillator strength-values for individual lines of Sc（Ⅲ） and Y（Ⅲ）. In this method, by solving the SchrSdinger equation of the weakest bound electron, the expressions of energy eigenvalue and the radial function can be obtained. And a coupled equation is used to determine the parameters which are needed in the calculations. The ob- tained results of Sc（III） from this work agree very well with the accepted values taken from the National Institute of Standards and Technoligy （NIST） data base, most deviations are within the accepted level. For Y（Ⅲ） there are no accepted values reported by the NIST data base. So we compared our results of Y（Ⅲ） with other theoretical results, good agreement is also obtained.

Temperature Dependence of Abnormal Fano Resonance in Photon-Assisted Transport Through a Side-Coupled Quantum Dot

We investigate transport through a perfect quantum wire with a side-coupled quantum dot under an ac field. Time-averaged complex conductance is formulated by using the nonequilibrium Green function （NGF） method. We find that the electron-photon interaction together with the quantum interference of electron wave function can lead to anti-resonance in the conductance, which is then useful for tuning coherence and phases of electrons. Meanwhile, we study the temperature dependence of the conductance. Interestingly, a peak-structure can be developed at the Fano resonance levels with increasing temperatures.

Computer Assisted Assignments of Rotationally Resolved Molecular Spectra

A graphically oriented interactive program for assignments of rotationally resolved molecular spectra has been devised. The program functions by grouping spectral lines in term of the second difference principle. and graphing spectral intensity versus frequency in a bar graph of the selected groups, distinguished by color and/or line-type. This allows for easy detection of regular patterns buried in the observed spectrum. Furthermore, it includes a Loomis-Wood view for assisting in spectral assignments. As an example, the program was applied in assigning the molecular spectrum of the production in the discharge of PCl3 buffered by helium gas, which may belong to several species. The results suggest that the program is highly efficient and quite useful in the assignment and the analysis of molecular spectra, especially those of symmetric top, slightly asymmetric top and linear molecules. The accuracy and efficiency of this program will likely ensure its wide application in the processing of molecular spectra.

Study of Nonpolaritons in a Kerr Nonlinear Optical Resonator

We find that in a Kerr nonlinear optical resonator, the photon system possesses a new kind of quasiparticle, the nonpolariton. The existence of nonpolaritons should be testified by observing the energy density dependence of the velocity and squeezing of nonpolaritons. As we have investigated, the transition energy density of a Kerr nonlinear optical resonator is larger than that of a normal state.

Experimental and Theoretical Study on p-Chlorofluorobenzene in the S0,S1 and D0 States

The geometric structures and vibration frequencies of para-chlorofluorobenzene(p-Cl FPh)in the first excited state of neutral and ground state of cation were investigated by resonanceenhanced multiphoton ionization and slow electron velocity-map imaging.The infrared spectrum of S0 state and absorption spectrum for S1←S0 transition in p-Cl FPh were also recorded.Based on the one-color resonant two-photon ionization spectrum and two-color resonant two-photon ionization spectrum,we obtained the adiabatic excited-state energy of p-Cl FPh as 36302±4 cm^-1.In the two-color resonant two-photon ionization slow electron velocity-map imagin spectra,the accurate adiabatic ionization potential of p-Cl FPh was extrapolated as 72937±8 cm^-1 via threshold ionization measurement.In addition,FranckCondon simulation was performed to help us confidently ascertain the main vibrational modes in the S1 and D0 states.Furthermore,the mixing of vibrational modes between S0→S1 and S1→D0 has been analyzed.

Oscillator Strengths for 2s~2-2p~2P Transitions of the Lithium IsoelectronicSequence from NaIX to CaXVIII

The nonrelativistic dipole-length, -velocity and -acceleration absorptionoscillator strengths for the 1s~22s-1s~22p transitions of the lithium isoelectronic sequence from Z= 11 to 20 are calculated by using the energies and the multiconfiguration interaction wavefunctions obtained from a full core plus correlation (FCPC) method. In most cases, the agreementbetween the oscillator strengths values from the length and velocity formula is up to four or fivedigit. Our results are aiso in good agreement with previous theoretical data available in theliterature.

Experimental and Density Functional Theory Calculation Studies on Raman and Infrared Spectra of 1,1＇-Binaphthyl-2,2＇-diamine

The IR absorption, visible excited normal Raman, and UV-excited near-resonant Raman （UVRR） spectra of 1,1＇-binaphthyl-2,2＇-diamine （BINAM） were measured and analyzed. Density functional theory calculations were carried out to investigate its vibrational frequencies, infrared absorption, normal Raman, and near-resonance Raman intensities. The observed Raman and IR bands of BINAM were assigned with respect to the local vibrations of substituted 2-naphthylamine. Several Raman bands of BINAM were found selectively enhanced in the UVRR in comparison with the normal Raman spectrum. Possible excited state geometry distortion was discussed based on the resonance Raman intensity analysis.

Fragmentation of CO in Femtosecond Laser Fields

Fragmentation of CO in a linearly polarized femtosecond laser field within the intensity order of 10^14 W.cm^-2 at 820nm is investigated experimentally by using velocity mapping technique. According to the observed kinetic energy and angular distributions of different charged fragment ions, fragmentation channels of CO are proposed. The angular distributions provide helpful information for assigning the dissociation channels.

Effects of Thermal Lattice Vibration on the Effective Potential of Weak-Coupling Bipolaron in a Quantum Dot

Based on the Huybrechts' linear-combination operator,effects of thermal lattice vibration on the effective potential of weak-coupling bipolaron in semiconductor quantum dots are studied by using the LLP variational method and quantum statistical theory.The results show that the absolute value of the induced potential of the bipolaron increases with increasing the electron-phonon coupling strength,but decreases with increasing the temperature and the distance of electrons,respectively;the absolute value of the effective potential increases with increasing the radius of the quantum dot,electron-phonon coupling strength and the distance of electrons,respectively,but decreases with increasing the temperature;the temperature and electron-phonon interaction have the important influence on the formation and state properties of the bipolaron:the bipolarons in the bound state are closer and more stable when the electron-phonon coupling strength is larger or the temperature is lower;the confinement potential and coulomb repulsive potential between electrons are unfavorable to the formation of bipolarons in the bound state.