氦原子基态的斯塔克效应

用微扰与变分相结合的方法计算了氦原子基态的斯塔克效应，通过计算发现这种方法简便直观，尤其适用于低激发态且电子数不太多的原子．     

Helium transport along lattice channels in crystalline quartz

The problem of He atom movement through channels of the quartz crystalline lattice is investigated. Providing the diameters of the atom and of the channel are of similar size the atom interacts with neighbor constituents of the wall. The conservation of momentum law in local form applied to the ‘helium-constituent’ interaction allows reduction of the problem to a one-dimensional one, which is similar to the movement of a dislocation in the Frenkel-Kontorova (FK) model. Within the framework of this model the activation energy for ‘helium+neighbor constituents’ is expressed by the shear modulus for the channel-forming material and the He polarizability. A metastable helium atom in the triplet state (2 ³S₁) is able to penetrate through the channel. In contrast, helium atoms in the singlet states, both ground state (1 ¹S₀) and metastable (2 ¹S₀), cannot penetrate.     

Convergence properties of Fock's expansion for S-state eigenfunctions of the helium atom

It is proved by functional analytic methods that for S-state solutions of Schrödinger's equation for the helium atom, Fock's expansion in powers of R ^1/2 and R ln R, where R is the hyperspherical radius r ₁ ² +r ₂ ² , converges pointwise for all R, thereby generalising a result of Macek that the expansion converges in the mean for all R<1/2. It is shown that for any value (even complex) of the energy E, Schrödinger's equation, considered as a partial differential equation with no boundary condition at R=, has infinitely many solutions representable by an expansion of the type proposed by Fock. Some of the open problems are discussed in determining whether for E in the point spectrum of the atomic Hamiltonian the physical eigenfunction _E, which has exponential decay as R , is representable by Fock's expansion.     

电子动量谱仪的研制和He原子结构的研究

前文指出，电子动量语学是研究原子和分子结构的一种新方法，其价值在于：它既能直接得到电子能级，又能相当直接和精细地得到各个电子态的动圭分布（屯就是动会表象中的电子波函数模方）．这些信息对量子化学等学科是极为有用的．在发达国家，电子动量语学已受到广泛的重视，但在国内还几乎是空白．虽然少数单位正在或准备开展这一工作，然而至今还没有成功的实验报导，其原因是国内还没有电子动量谱仪（Elec－tronM。nt。Spectro。ter，缩写为EMS），它是开展电子动量谱学实验的关键设备，在现阶段的国内外市场上均无产品出售，需要使…     

He原子基态波函数的实验检验

以作者所在实验室最近完成的He原子基态的电子动全港学实验结果为基础，对三类He原子基态波函数进行了分析与检验．结果表明，电子动量话学是获取电子波西数信息的有用手段．且实验结果与理论计算的联系文＊已报导了本实验室最近完成的He原子基态的电子动量话学实验结果．此实验的条件满足准自由碰撞的要求问，平面波冲量近似是适用的，因而实验测定的（e，Ze）反应的符合计数N可表为问本文自始至终采用原子单位（an），除非另有说明．在（1）中，C是比例常数，只与实验条件有关；PO，PI和马分别是人射电子和两个出射电子的动量，Th是…     

Scaling in the S and P states of the helium isoelectronic sequence

Mean values of r ₁ ^r and r _r ¹² for the ground and several excited states of the helium isoelectronic sequence are used to demonstrate that a simple scaling which superimposes the distribution function f(r ₁₂) as a function of the atomic number leads to a similar result for the electron density distribution D(r₁). On the basis of a screening interpretation of the scaling parameter , it is concluded that screening is greater in the singlet than the triplet state of a particular configuration, that screening is greater in the P states than the corresponding S states, and that the screening approaches the limiting value of 1 for the highly excited states. The perturbation expansions of Scherr and Knight are used to determine the limiting value of when Z and the relationship between the scaling parameter and the scale factor, chosen so that a trial wave function satisfies the virial theorem, is discussed. A brief discussion of the scaling of the Coulomb hole is presented.     

On the many-body contributions to the interaction polarisability and hyperpolarisability of Hen

The many-body contributions to the interaction polarisability and hyperpolarisability of He _{n (n}=3,4, 5), for various configurations and distances have been determined and analysed. Several cases have been found where the three-body terms contribute more than 20% to or of He _n . The remarkable dependence of the above interaction properties on the internuclear distances and the shape of the cluster has been demonstrated. The interaction hyperpolarisabilities are shown to be uniquely sensitive probes of the electronic structure changes induced by variation of the cluster configuration. The results were computed by employing a computational procedure which relies on anab initio wave function, McWeeny's et al. coupled Hartree-Fock perturbation theory and an efficient algorithm for the determination of hyperpolarisabilities starting from a non-orthogonal basis set. The function counterpoise method has been used to reduce the basis set superposition error.     

Combined laser induced ignition and plasma spectroscopy: Fundamentals and application to a hydrogen–air combustor

Combined Laser Induced Ignition and Plasma Spectroscopy (LI2PS) has the potential to give the exact local composition of a mixture at the ignition point and at the ignition time. However, as different laser energies are required to ignite a particular mixture as function of space, the typical approach using two power meters to calibrate the plasma spectroscopy measurement is not well suited. Furthermore, LI2PS requires single shot measurements and therefore high accuracy. In this paper, a novel calibration scheme is presented for application of Laser Induced Plasma Spectroscopy (LIPS) to gaseous analyses. Numerical simulations of air spectra are used to show that species emission can be used directly from the broadband spectra to determine the plasma conditions. The ratio of nitrogen emission around 744 nm and around 870 nm is found to be a sensitive indication of temperature in the emission ranging from 700 to 890 nm. Comparisons with experimental spectra show identical tendencies and validate the findings of the simulations. This approach is used in a partially-premixed hydrogen–air burner. First, helium is used instead of hydrogen. After an explanation of timing issue related to LIPS, it is shown that the calibration required depends only on nitrogen excitation and nitrogen–hydrogen ratio, without the need to know the deposited power. Measurements of the fuel distribution as function of injection momentum and spatial localization are reported. To illustrate the use of such a single shot approach, combined laser ignition and plasma spectroscopy is proposed. In this case, the calibration is based on hydrogen excitation and hydrogen–oxygen and hydrogen–nitrogen ratio. Results obtained with LI2PS show that ignition is successful only for high power and relatively high hydrogen concentration compared to the local mean. It is expected that LI2PS will become an important tool when dealing with partially-premixed or diffusion flame ignition.     

A Theoretical Study of 1‐D and 2‐D Helium Lattices

One‐ and two‐dimensional (1‐D and 2‐D) helium lattices have been studied using ab initio RHF/6–31G** computations. Structural, physical and thermochemical properties have been calculated and analyzed for the 1‐D and 2‐D He_N lattices respectively up to N = 50 and N = 36. Asymptotic properties of the 1‐D He_N lattices are obtained by extrapolating N‐dependence properties to large values of N. Analysis of the results show that the bulk per‐atom interaction (binding) energies increase while the optimized interatomic distances (bond lengths) slightly decrease with the increase in size of the 1‐D He_N lattices and both reach their asymptotic values of 0.352 cm^?1 and 3.18775 Å, respectively. Between the square and hexagonal (packed) structures of the 2‐D He_N lattices, the latter is more favored. Extrapolated values of the calculated properties, including lattice parameter, binding and zero point energies, heat capacity, and entropy have also been calculated for both 1‐D and 2‐D He_N lattices. The surface densities for monolayer films of helium atoms with square and hexagonal configurations have been calculated to be respectively 9.84 × 10¹⁸ and 1.04 × 10¹⁹ helium atoms/cm² which are comparable to the experimental value of 2.4 × 10¹⁹ helium atom/m² well within the typical large and directional error bars of the experiments. Surface effects have been investigated by comparing the packed He_N2‐D lattices with the same value of N but with different geometries (arrangements). This comparison showed that the He_N lattices prefer arrangements with the smallest surface area.     

Femtosecond induced transparency and absorption in the extreme ultraviolet by coherent coupling of the He 2s2p (P) and 2p (S) double excitation states with 800 nm light

Femtosecond high-order harmonic transient absorption spectroscopy is used to observe electromagnetically induced transparency-like behavior as well as induced absorption in the extreme ultraviolet by laser dressing of the He 2s2p (¹P^o) and 2p² (¹S^e) double excitation states with an intense 800 nm field. Probing in the vicinity of the 1s² → 2s2p transition at 60.15 eV reveals the formation of an Autler–Townes doublet due to coherent coupling of the double excitation states. Qualitative agreement with the experimental spectra is obtained only when optical field ionization of both double excitation states into the N = 2 continuum is included in the theoretical model. Because the Fano q-parameter of the unperturbed probe transition is finite, the laser-dressed He atom exhibits both enhanced transparency and absorption at negative and positive probe energy detunings, respectively.