Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties

Summary The first-order polarized basis sets for the use in high-level-correlated investigations of molecular electric properties have been generated for Pb, Bi, Po, and At. The performance of the standard [10.17.14.5/13.11.8.2] and extended [20.17.14.9/13.11.8.4] basis sets has been examined in nonrelativistic and quasirelativistic calculations for atoms and simple closed-shell hydrides. The relativistic contributions to electric dipole properties of those systems have been evaluated by using the recently developed quasirelativistic scheme. The predicted dipole polarizability of At is in good agreement with the results of other relativistic calculations. The calculated quasirelativistic dipole moments of BiH₃ (–0.499 a.u.), PoH₂ (–0.207 a.u.), and AtH (+0.036 a.u.) involve a significant relativistic contribution which amounts to —0.230 a.u., –0.177 a.u., and –0.097 a.u., respectively. The basis set details append this paper. They are also available as a part of the basis set library of the MOLCAS system.     

Relativistic bond lengthening of UO 2 2+ and UO2

Summary Relativistic calculations on UO₂ [1] have shown that relativity leads to substantial bondlengthening in this compound, in contrast to the bond contraction found almost exclusively for other compounds. The bond lengthening isnot caused by the relativistic expansion of the 5f valence AO of U, which is the primary bond forming orbital on U in UO₂. The origin of the bond lengthening can be traced back to the semi-core resp. subvalence character of the U 6p AO. The valence character of 6p shows up in an increasing depopulation of the 6p upon bond shortening, and hence loss of mass-velocity stabilization. The core character of 6p shows up in large off-diagonal mass-velocity matrix elements 5p|h _MV|6p which are shown to have an overall bond lengthening effect. The larger expansion in UO₂ than in UO ₂ ²⁺ is due to destabilization of U levels in UO₂, caused by repulsion of the two additional 5f electrons.The present analysis corroborates the picture of relativistic bond length effects of Ref. [2].     

Noise and correlation functions of hot carriers in semiconductors

We present a unifying theory of electronic noise appropriate to semiconductor materials in the presence of electric fields of arbitrary strength. In addition to thermal noise, a classification scheme for excess noise indicating different microscopic sources of fluctuations responsible for number and mobility fluctuations is provided. On the basis of simple two-level models, numerical calculations using a Monte Carlo technique are performed for the case of p-type Si at 77 K. The primary quantity which is evaluated by the theory is the auto-correlation function of current fluctuations which, subsequently, is analyzed in terms of correlation functions of the relevant physical variables. Accordingly, the corresponding current spectral-densities are determined and then compared with direct experimental results and/or analytical expressions. Important subjects which have been investigated are: (i) the effect of field assisted ionization on generation-recombination noise from shallow impurity levels; (ii) the contribution to the total noise spectrum of cross-correlation terms coupling fluctuations in velocity with those in energy and number; (iii) the current random telegraph signal and the corresponding spectral density associated with a mobility fluctuator. In all cases the numerical calculations are found to be in satisfactory agreement with experiments and/or analytical expressions thus fully supporting the physical reliability of the theoretical approach here proposed.List of the Symbols Used e Absolute value of the electron charge - f Frequency - f Distribution function - g ₁ Scattering strength with the scatter in state 1 - g ₂ Scattering strength with the scatter in state 2 - Reduced Planck constant - j Total current density - j _c Conduction current density - j _d Displacement current density - j _x Component along the x direction of the total current density - k Carrier wavevector - m Carrier effective mass - m ₀ Free electron mass - r Position vector - s Average sound velocity - t Time - u Fraction of ionized carriers - u _i Random telegraph signal related to carrier state - u _m Random telegraph signal related to scatterer state - v _d Ensemble average of the free carrier drift-velocity - v _i Carrier group velocity - v _t Ensemble average of the carrier velocity in the direction transverse to the applied field - v _ix Component along the x direction of the carrier group velocity - v _d ^r Ensemble average of the reduced drift-velocity - v ^r _i Reduced velocity component in the field direction of the i-th particle - v _ix ^j Reduced velocity component along the x axis of the i-th particle in band j - v ^r _ix Reduced velocity component along the x axis of the i-th particle - x _d Ensemble average of the carrier displacement along the x direction from the initial position - x _i Displacement along the x direction of the i-th carrier from the initial position - y _i i-th stochastic parameter - A Cross-sectional area of a homogeneous sample - C _I Auto-correlation function of the total current fluctuations - Auto-correlation function of the total current fluctuations due to mobility fluctuations - D Diffusion coefficient - D _t K Optical deformation potential - E Electrical field strength - E Electric field - E _x Component of the electric field along the x direction - E ₁ ⁰ Acoustic deformation potential - G Conductance - I Total current - I ₀ Total current in the voltage noise operation - I _m Total current associated with mobility fluctuations - I ^V Total current in the current noise operation - K _B Boltzmann constant - L Length of a homogeneous sample - N Number of free carriers which are instantaneously present in the device - N _A Acceptor concentration - N _I Total number of carriers inside the device participating in the transport (here assumed to be constant in time) - N _T Total number of carriers which are instantaneously present in the device - S _I Spectral density of current fluctuations - S _V Spectral density of voltage fluctuations - Spectral density of current fluctuations associated with the mobility fluctuations - Spectral density of current fluctuations due to correlations between fluctuations in number and velocity - Spectral density of current fluctuations due to generation-recombination processes - Spectral density of current fluctuations due to free carrier drift-velocity fluctuations - S _I ^l Longitudinal component with respect to the applied field of the current spectral-density - S _I ^t Transverse component with respect to the applied field of the current spectral-density - T Absolute temperature - T _e Electron temperature - V Electrical potential - V ^I Electrical potential in the voltage noise operation - W Collision rate - Z Small signal impedance - Poole-Frenkel factor - Equilibrium generation rate - _E Field dependent generation rate - Typical energy for thermally escaping from the impurity level - v _d ⁽⁰⁾ Fluctuation of the ensemble average of the driftvelocity associated with Brownian-like motion - v _d ^r(0) Fluctuation of the ensemble average of the reduced drift-velocity associated with Brownian-like motion - Carrier energy - ₀ Vacuum permittivity - _a Energy of the acceptor level - _r Relative static dielectric constant - Angle between initial and final k states - _op Optical phonon equivalent temperature - Mobility - ₀ Chemical potential - ₁ Mobility with the fluctuating scatterer in state 1 - ₂ Mobility with the fluctuating scatterer in state 2 - ₀ Crystal density - _E Field dependent volume recombination rate - _eq Equilibrium volume recombination rate - Conductivity - _g Cross-section for impact ionization - _c Average scattering time - _g Generation time - _l Carrier lifetime - _m Scatterer lifetime - _m1 Mean value of the time spent by the fluctuating scatterer in state 1 - _m2 Mean value of the time spent by the fluctuating scatterer in state 2 - _r Average recombination time - _T Transit time - Scattering rate - _AB Correlation function of the two variables A and B     

Relativistic virial theorem for diatomic molecules. Application to H 2 +

Summary The virial theorem for a molecule in the relativistic clamped-nuclei approximation is derived. The individual energy contributionsA (momentum energy),B (mass energy),T=A+B (kinetic energy) andV (potential energy) are expressed in terms ofE, E/R (derivate w.r.t. the nuclear coordinates) and the relativistic correction E/² (derivative w.r.t. Sommerfield's fine-structure constant ). IfE and E/R are known as functions of , then all individual energy terms are also known as functions of . As an example, numerical results for H ₂ ⁺ are presented. The relativistic and nonrelativistic potential energy curves and the paradoxical behavior of their different contributions are analyzed and interpreted in both the largeR and shortR ranges.Dedicated to Professor W. Kutzelnigg on the occasion of his 60th birthday     

Relativistic perturbation theory of molecular structure

Summary The recently developed relativistic double perturbation theory is extended to handle relativistic changes of molecular structure more easily. This is achieved by simple coordinate scalings. Accurate higher order mixed perturbation energies for H ₂ ⁺ are calculated. The relativistic changes of bond energy,DE, of bond length,R _e , and especially of force constant,k, and of anharmonicity,a, are large, up to 100%·(Z/c)². The dominant contributions tok anda are due to the indirect change of the nonrelativistick anda connected with the relativistic change of bond length. Accordingly the relativistic changes obey Badger's and Gordy's rules (–RDEk).Dedicated to Prof. Klaus Ruedenberg in appreciation of his fundamental contributions to both formal theory and physical explanations in quantum chemistry     

超辐射机制相对论返波管的数值计算

 运用相对论返波管非线性理论,推导出描述相对论返波管束波互作用的非线性自洽方程组;数值求解了该非线性自洽方程组,揭示了相对论返波管中由非稳态束波互作用产生的超辐射现象的基本规律：输出超辐射波峰值功率大约与参与互作用电子总电荷量的平方成正比。并将超辐射和由稳态束波互作用所产生的受激辐射作了相关比较,结果表明：超辐射是短电子束脉冲产生非稳态束波互作用的结果,而受激辐射是长电子束脉冲产生稳态束波互作用的结果;不断增加电子束脉冲宽度,辐射机制由超辐射转变为受激辐射。     

双间隙输出腔开放腔的高频特性分析

 建立了S波段相对论速调管放大器双间隙输出腔开放腔的3维模型。采用时域有限差分法,通过监测激励电流源的响应计算了该双间隙输出腔的谐振频率、有载Q值、场分布以及特性阻抗,并分析了腔体结构尺寸对谐振频率、有载Q值和特性阻抗的影响。研究表明：腔体半径对开放腔的谐振频率影响很大,耦合孔尺寸对腔体谐振频率的影响较小;随着耦合孔张角增加,有载Q值逐渐减小;随着腔体半径增大、间隙的减小,腔体特性阻抗降低。研究结果可为S波段强流相对论速调管放大器双间隙输出腔的设计提供理论依据。     

Charge Transport and Magnetotransport Properties of Polyimide Irradiated by 80keV Co Ions

Charge transport properties of polyimide films implanted with 80 keV Co ions at two different fluences （series I： 1.25 × 10^17 ions/cm^2, series Ⅱ： 1.75 × 10^17 ions/cm^2） are studied in detail. For series I, the temperature dependence of surface resistivity fits Mott＇s equation very well. It is on the insulating side of the insulator-metal transition （IMT）. However, for series Ⅱ, the temperature dependence of surface resistivity is not in agreement with Mott＇s equation. It is on the metallic side of lMT. The magnetotransport properties of these two series are also studied. No significant magnetoresistive effect is observed for series I at both 5 K and 300 K. For series Ⅱ, an obvious magnetoresistive effect is observed at 5 K, while there is no magnetoresistive effect at 300 K. Rutherford backscattering spectrometry （RBS） is applied to confirm the actual fluence for these two series.     

超强激光场中氘原子电离几率的研究

研究了在相对论领域内,超强激光场的不同条件（频率、强度、脉冲波形磁场分量）对氘原子电离几率的影响,研究表明：电离几率随激光强度的增加而增加,随激光频率的增加而减少。而激光脉冲波形对电离几率的影响仅在激光无磁场分量时比较显著。激光场的磁场分量对原子的电离有一定的影响。     

Thermalization of electron–positron plasma with quantum degeneracy

The non-equilibrium electron–positron–photon plasma thermalization process is studied using relativistic Boltzmann solver, taking into account quantum corrections both in non-relativistic and relativistic cases. Collision integrals are computed from exact QED matrix elements for all binary and triple interactions in the plasma. It is shown that in non-relativistic case (temperatures $k_{B}T\le 0.3m_e{c}^2$) binary interaction rates dominate over triple ones, resulting in establishment of the kinetic equilibrium prior to final relaxation towards the thermal equilibrium, in agreement with the previous studies. On the contrary, in relativistic case (final temperatures $k_{B}T\ge 0.3m_e{c}^2$) triple interaction rates are fast enough to prevent the establishment of kinetic equilibrium. It is shown that thermalization process strongly depends on quantum degeneracy in initial state, but does not depend on plasma composition.