势函数对强激光辐照下原子高次谐波辐射的影响

理论上研究了中红外强激光分别与长程库仑原子和短程势模型原子相互作用产生的高次谐波辐射.发现在相同激光参数条件下,与长程库仑原子的谐波辐射相比,短程原子具有更低的辐射效率,但在高频区域(接近cutoff位置),二者效率相似.通过对谐波辐射的时间频率分析发现,在短程模型原子谐波辐射中,长轨道发挥更重要的作用.利用其产生的高次谐波辐射,可以产生孤立阿秒脉冲.     

Relations between Varshni and Morse potential energy parameters

A set of relationships between the Morse and Varshni potential functions for describing covalent bondstretching energy has been developed by imposing equal force constant and equal energy integral. In view of the extensive adoption of Morse function in molecular force fields, this paper suggests two sets of parameter conversions from Varshni to Morse. The parameter conversion based on equal force constant is applicable for small change in bond length, while the parameter conversion based on equal energy integral is more applicable for significant bond-stretching. Plotted results reveal that the Varshni potential function is more suitable for describing hard bonds rather than soft bonds.      

Ne-HBr复合物CCSD(T)势能面对转动非弹性分波截面的影响

利用非线性最小二乘法拟合在CCSD(T)/aug-cc-pVQZ理论水平下计算的相互作用能，得到了基态Ne-HBr复合物势能面的解析表达式.在此基础上，采用量子密耦方法计算了入射能量分别为40，60，80 和100meV时，Ne原子与HBr分子碰撞的分波截面，详细讨论了CCSD(T)势能面的长程吸引和短程各向异性相互作用对非弹性分波截面的影响.结果表明：(1)总非弹性分波截面主要来自j=0 →j′=1, 2跃迁.高J端的尾部极大是势能面长程吸引阱的贡献，主要来自j=0 →j′=1跃迁；低J端的主极大是短程排斥的贡献，主要来自j=0 →j′=2跃迁；极小值是短程排斥和长程吸引作用相互抵消的结果.(2)尽管不同入射能量时非弹性分波截面的峰值和极小值对应的总角动量量子数J各不相同，但它们对应于几乎相同的碰撞参数，取样势能面的相同部分.     

原子势对阈上电离平台的影响

本文从理论上分别研究了长程和短程原子势对阈上电离光电子谱平台结构的影响. 发现在相当大的激光参数范围内, 长程势的阈上电离谱总是呈现出清晰的双平台结构; 对于短程势, 阈上电离谱双平台的界限不再清晰, 随着入射激光强度的减小, 逐渐从双平台过渡到单平台. 基于经典分析和量子力学数值模拟, 阐明了在不同模型势下, 电离速率的差别和再散射电子弹性碰撞截面的不同导致了上述平台结构的差异．此外, 还讨论了激光脉冲空间强度分布对这一现象的影响. 关键词： 阈上电离 离子势影响 中红外激光脉冲     

HF+He密耦散射的半经典研究

拟合在对称性匹配微扰理论(SAPT)水平下精确计算的HF分子在3个不同核间距时的相互作用能,获得了He-HF复合物的解析振转势能面;这个势能面与现有的理论势符合得很好.在此势能面上,使用密耦近似计算了He-HF碰撞能量从160 cm~(-1)到694 cm~(-1)范围内的分波截面,并采用半经典方法详细讨论了长程吸引和短程各向异性相互作用对弹性和非弹性分波截面的影响.     

Internal energy and parameters of the order-disorder phase transition in titanium monoxide TiO y

Quantum-mechanical ab initio calculations are used to simulate the free energy functions for titanium monoxide TiO _y . The effect of the long-range order of the Ti₅O₅ type superstructure on the internal energy of the compound is studied by the supercell method. The dependences of the configuration entropy and free energy on the long-range order parameter are determined. It is found that the order-disorder phase transition in titanium monoxide must occur in accordance with the mechanism of the first-order phase transition with a critical value of the long-range order parameter of 0.971. The calculated parameters of the phase transition are compared with the experimental data and the results obtained using the model of point charges and by calculating the Madelung energy. It is concluded that the short-range order and the phonon entropy must be taken into account in calculating the equilibrium phase diagrams for strongly nonstoichiometric compounds.     

Inelastic partial cross sections for scattering of HF by neon

An analytic expression of the potential energy surface (PES) of the ground state of the Ne-HF complex is obtained by utilizing nonlinear least square method to fit the intermolecular interaction energies [Zhang Y. Guizhou Science, 2003, 21(3): 9–13 (in Chinese)], which have been computed using the augmented correlation-consistent polarized quadruple zeta basis set aug-cc-pVQZ at the theoretical level of CCSD (T). On the basis of the PES, the partial cross sections (PCSs) at the incident energies of 60, 75, 100 and 150 meV for collisions between Ne atoms and HF molecules are calculated using the quantum close coupling approach. The effects of the long-range attractive and the short-range anisotropic interactions on the inelastic PCSs are discussed in detail. The results show: (1) The long-range attractive well of the EPS makes the significant contribution to the lower excitation PCSs, especially the tail maximum for j = 0→j′ = 1 transitions, whereas no contribution is to the j′⩾3 inelastic transitions. (2) The short-range (the repulsive and attractive) interaction makes the significant contribution to the lower excitation PCSs, especially the main peak for j = 0→j′ = 1, 2. As for the transitions of j′⩾3, the short-range interaction plays a key role in the inelastic excitation. (3) Although the positions of the maximums and minimums of the inelastic PCSs are different at the collision energies, they correspond to almost the same impact parameter. Supported by the National Natural Science Foundation of China (Grant Nos. 10676025 and 10574096)     

Property-composition correlations and short-range order in bcc and fcc binary solid solutions

The properties of an ordering solid solution are substantially dependent on the long-range and short-range order parameters; a method is given for representing a binary solid solution as a set of cluster components whose short-range order parameters are incorporated out to the second coordination sphere. The scheme is illustrated via the lattice parameter and Debye temperature for Ti-Mo alloys (bcc lattice) and via the magnetic moment of Fe-Pd alloys (fcc lattice). The method allows one to describe nonmonotonic composition-property relationships and to define the values of properties for ordered structures.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 18–24, February 1978.     

Simulation of the short-range order in disordered cubic titanium monoxide TiO1.0

A model of the atomic structure with the short-range order in the vacancy distribution for the disordered cubic phase of titanium monoxide TiO_1.0 has been proposed. The effect of the short-range order on the electronic structure and the stability of the compound has been studied by the supercell method within the DFT-GGA approximation with the use of pseudopotentials. It has been established that the appearance of the short-range order considerably decreases the total energy. The decrease in the energy is comparable with the energy gain during the ordering of the vacancies according to the type of monoclinic superstructure Ti₅O₅ to the long-range order parameter η = 0.7. It has been shown that the discrepancies between the theoretical and experimental electronic spectra of titanium monoxide can be explained by allowance for the short range order.     

Photoelectron angular distributions of H ionization in low energy regime:Comparison between different potentials

We theoretically investigate the low energy part of the photoelectron spectra in the tunneling ionization regime by numerically solving the time-dependent Schrdinger equation for different atomic potentials at various wavelengths.We find that the shift of the first above-threshold ionization(ATI) peak is closely related to the interferences between electron wave packets,which are controlled by the laser field and largely independent of the potential.By gradually changing the short-range potential to the long-range Coulomb potential,we show that the long-range potential's effect is mainly to focus the electrons along the laser's polarization and to generate the spider structure by enhancing the rescattering process with the parent ion.In addition,we find that the intermediate transitions and the Rydberg states have important influences on the number and the shape of the lobes near the threshold.     

用修正的TT势模型计算He-He原子间近程相互作用势

本文从原子间相互作用的物理本质出发,用修正的Tang-Toennies（TT）势模型计算了He-He原子间相互作用的van der Waals势．结果显示修正后的势模型在平衡间距附近及远程部分仍然给出了势能曲线的准确结果,在近程部分则较之TT势给出了与实验符合得更好的结果．     

Dynamics of Infinitely Many Particles Mutually Interacting in Three Dimensions via a Bounded Superstable Long-Range Potential

We show existence and uniqueness for the solutions to the Newton equations relative to a system of infinitely many particles moving in the three-dimensional space and mutually interacting via a bounded superstable long-range potential. The present paper complete an analogous result obtained for positive short-range interaction.     

Impact of disorder on the 5/2 fractional quantum Hall state

We compare the energy gap of the ν = 5/2 fractional quantum Hall effect state obtained in conventional high mobility modulation-doped quantum-well samples with those obtained in high quality GaAs transistors (heterojunction insulated gate field-effect transistors). We are able to identify the different roles that long-range and short-range disorders play in the 5/2 state and observe that the long-range potential fluctuations are more detrimental to the strength of the 5/2 state than short-range potential disorder.     

基于原子晶体构型的高压固氩中的多体相互作用

X射线衍射实验显示固氩是面心立方(fcc)晶格结构,目前对晶体氩的研究只限于两体,三体以及四体相互作用势.本文利用多体展开方法和超分子单、双(三)重激发耦合簇理论(CCSD(T))对固氩fcc晶格结构的三体和四体的几何构型、几何参数、不同体积下所有三体和四体构型的势能以及各构型所占比例等几个方面进行了准确的量子化学计算.结果表明:所有三体构型中对总的三体势能贡献最大的是构型1、构型6、构型12和构型23;三体势及其交换部分和色散部分的计算结果与现有解析经验势在长程部分符合得非常好,但在短程部分有较小差异.所有的四体构形中对总的四体势能贡献最大的是构型1,构型2,构型4,构型5,构型7和构型8;四体势及其交换势部分和色散部分的计算结果尚无解析经验势可比较.利用这些特殊构型的相关数据并结合其它构型,可拟合出更准确的三体经验势函数及其参数,也为拟合四体经验势函数及其参数提供了重要的参考价值.     

基于原子晶体构型的高压固氩中的多体相互作用

X射线衍射实验显示固氩是面心立方(fcc)晶格结构,目前对晶体氩的研究只限于两体,三体以及四体相互作用势。本文利用多体展开方法和超分子单、双 (三)重激发耦合簇理论(CCSD(T))对固氩fcc晶格结构的三体和四体的几何构型、几何参数、不同体积下所有三体和四体构型的势能以及各构型所占比例等几个方面进行了准确的量子化学计算。结果表明:所有三体构型中对总的三体势能贡献最大的是构型1、构型6、构型12和构型23;对三体势及其交换部分和色散部分的计算结果与现有解析经验势在长程部分符合得非常好,但在短程部分有较小差异。所有的四体构形中对总的四体势能贡献最大的是构型1,构型2,构型4,构型5,构型7和构型8;对四体势及其交换势部分和色散部分的计算结果尚无解析经验势可比较。利用这些特殊构型的相关数据并结合其它构型,可拟合出更准确的三体经验势函数及其参数,也为拟合四体经验势函数及其参数提供了重要的参考价值。     

Theoretical determination of the K2 electronic structure

A theoretical study of the electronic structure of K₂⁺ is presented. Potential energy curves for the ground and various electronic excited states have been computed in the framework of a model potential method over a wide range of internuclear distances. Spectroscopic constants for the lowest short-range bound states have been determined and they are compared with available experimental and theoretical values. Long-range structures (wells and humps) have been also predicted, some of which being described from a long-range model.     

Direct calculation of intermolecular potential energy surfaces

A variation perturbation method is presented for the direct calculation of intermolecular interaction energies. The theory is based on valence bond ideas but avoids the full evaluation of the matrix elements by expansion in powers of interchange, a procedure which is valid for small overlap between the systems. The participating excited states are regarded as polarized pseudo-states and are determined by optimizing the long-range multipole-multipole part of the interaction energy. The validity of these ideas is illustrated by a calculation of the He-He interaction. A remarkable simplification is pointed out, in which the interaction energy is given almost exactly by the sum of the repulsive term, calculated as zero + single interchange, plus the long-range interaction.     

强激光场中长程势与短程势原子产生高次谐波与电离特性研究

用数值方法求解含时薛定谔方程，研究了具有长程势和短程势的一维原子在强激光场中的高次谐波和电离特性. 在强激光场中，长程势和短程势原子产生的高次谐波具有相似的特性，对应的平台和截止位置相同，但是短程势原子没有低阶的高次谐波，而长程势和短程势原子在激光场中的电离概率明显不同. 研究结果表明，原子的激发态结构对低阶的高次谐波和原子的电离概率有重要影响. 关键词： 强激光场 高次谐波 电离概率     

Probabilities of octahedral clusters depending on long-range order parameters and composition in nonstoichiometric titanium monoxide TiO y

A method for calculating the probabilities of cluster configurations in ordered superstructures of strongly nonstoichiometric compounds depending on the composition and the order parameter is described using the Ti₅O₅ superstructure of nonstoichiometric titanium monoxide TiO _y . Analytic expressions are derived for the dependences of the probabilities of the main cluster configurations in the Ti₅O₅ superstructure on the fraction of atomic positions in the titanium and oxygen sublattices and on the long-range order parameter. The probabilities of configurations are calculated for various long-range order parameters taking into account experimental data on the concentration of structural vacancies in the titanium and oxygen sublattices. The dependences of the probabilities of cluster configurations on the short-range order parameter are established from the relations between the superstructure long-range and short-range order parameters.     

Collisional quantum interference on rotational energy transfer： physical interpretation of the differential interference angle

Collisional quantum interference （CQI） on the intramolecular rotational energy transfer is observed in an experiment with a static cell, and the integral interference angles are measured. To obtain more accurate information, an experiment with a molecular beam is carried out, and thereby the relationship between the differential interference angle and the scattering angle is obtained. Based on the first-Born approximation of time-dependent perturbation theory, the theoretical model of CQI is developed in an atom-diatom system in the condition of the molecular beam, with the long-range interaction potential taken into account. The method of measuring correctly the differential interference angle is presented. The tendencies of the differential interference angle changing with the impact parameter and rel- ative velocity are discussed. The theoretical model presented here is important for understanding or performing the experiment in the molecular beam.