空间波函数的对称性对氦原子双光子双电离过程中电子关联的影响

通过数值求解含时薛定谔方程,研究了氦原子具有对称空间波函数的1s2s 1S态和具有反对称空间波函数的1s2s 3S态分别作为初态的双光子双电离过程. 结果表明,对于初态为单重态1s2s 1S的双光子双电离过程,两个电离电子的能量分布随激光脉冲持续时间的增加呈现由单峰到双峰的变化,这里的单峰和双峰分别意味着两个电离电子主要携带相等和不等的能量;然而对于初态为三重态1s2s 3S的双光子双电离过程,两个电离电子的能量分布随激光脉冲持续时间的增加总是保持双峰结构. 这些结果表明当原子的初态处于反对称空间波函数时,两电子的空间密度分布具有较少的重叠,从而导致电子在超短激光脉冲中电离时电子关联能无法平均分配.     

Helium and point defect accumulation: (i) microstructure and mechanical behaviour

Ferritic/martensitic (F/M) steels are good candidate structural materials for the future fusion reactors and spallation sources. However, irradiation of steels is known to produce hardening, loss of ductility, shift in ductile to brittle transition temperature (DBTT) and reduction of fracture toughness and creep resistance starting at low doses. Helium (He), produced by transmutation during the irradiation, also impacts mechanical properties. Numerous experimental and theoretical studies on the evolution of the microstructure of steels under irradiation have been conducted until now. We review the effect of irradiation-induced point defects and in particular of He on the mechanical properties of F/M steels. To cite this article: R. Schäublin et al., C. R. Physique 9 (2008).     

Exact Radial Solution of the Non-relativistic Schr?dinger Equation for the Helium Atom with the Potential Harmonic Method

We proposed a simple potential harmonic(PH) scheme for calculating the non-relativistic radial correlation energies of atomic systems.The scheme was applied to the low-lying n1S(n=1,2) and n3S(n=2,3) states of the helium atom.The results exhibit a very stable convergence characterization in both the angular and radial directions with PH and generalized Laguerre functions(GLF) respectively,even though the method is non-variational one.The ninth significant figure of the non-relativistic radial energy(NRE) calculated for the ground state exactly agrees with that of the most accurate literature data from the modified configuration interaction method.The convergent NRE′s for the excited states 21S,23S and 33S with the similar accuracy were also obtained.     

Seventeen‐Coordinate Actinide Helium Complexes

The geometries and electronic structures of molecular ions featuring He atoms complexed to actinide cations are explored computationally using density functional and coupled cluster theories. A new record coordination number is established, as AcHe₁₇³⁺, ThHe₁₇⁴⁺, and PaHe₁₇⁴⁺ are all found to be true geometric minima, with the He atoms clearly located in the first shell around the actinide. Analysis of AcHe_n ³⁺ (n =1–17) using the quantum theory of atoms in molecules (QTAIM) confirms these systems as having closed shell, charge‐induced dipole bonding. Excellent correlations (R ²>0.95) are found between QTAIM metrics (bond critical point electron densities and delocalization indices) and the average Ac−He distances, and also with the incremental He binding energies.     

氦原子基态能量的组态相互作用计算

将基态氦原子的波函数取作1s2和1s2s两个组态函数的叠加,利用组态相互作用方法解析计算了氦原子基态的非相对论能量.计算结果表明,考虑激发态1s2s与基态的相互作用,可以获得0.029 38Hartree的基态能量修正.本文的解析组态相互作用方法可作为量子力学教学的有益补充.     

Charge and radial correlations in helium and helium-like atoms

Summary For two-electron atoms, the method of a variable exponent, which treats the orbital exponent (or effective nuclear charge) of an electron as an explicit function of the radial coordinate of the other electron, is studied. The method is shown to improve the energy and other electronic properties remarkably. An incorporation of the variable exponent into the Kellner approximation for He, for example, gives the energy –2.872 606 1 a.u., which is lower than the original Kellner energy by 0.024 949 8 a.u. and exceeds the Hartree-Fock limit energy by 0.010 926 1 a.u. The improvement due to the variable exponent originates from the inclusion of the charge and radial correlations. Applications of the method to the Eckart and Hylleraas approximations are also presented.     

Interaction of He Atoms with XeF2 Observed in Crossed Molecular Beams

The interactional shape of XeF₂ with respect to energy and distance was observed by He atom scattering in molecular beam experiments. The heterogeneous second virial coefficient and the binary coefficient of diffusion were calculated from the resulting interaction potential.     

Helium atom in intense and superintense laser fields: A new theoretical approach

A quantum hydrodynamical study is made of the dynamical changes of a helium atom interacting with lasers of two different intensities, but having the same frequency. Under the intense laser field, electron density oozes out of the helium atom by absorbing laser photons and getting promoted to higher excited states including the continuum. Under the superintense field, electron density partly moves away from the helium nucleus but remains in the “quasi-bound” dressed states along with the laser field, thus suppressing ionization.