Asymptotic coefficients for atoms and ions

We derive convenient analytical formulas in the effective-range approximation for the asymptotic coefficient C _κ of the radial wave function at infinity and for the average radius of the system. A comparison with the results of numerical calculations (done by the Hartree-Fock method) for multi-electron atoms and ions reveals that this approximation has good accuracy for valence s-electrons in all atoms from hydrogen to uranium. We calculate the values of the scattering lengths and the effective ranges for electron-atom and electron-ion scattering. We also examine the quasiclassical approximation for C _κ. Finally, we discuss the logarithmic increase in the effective ranges of ns states as n→∞. Zh. éksp. Teor. Fiz. 115, 521–541 (February 1999)     

Quasi-elastic lineshapes for atoms and simple molecules undergoing jump rotation on surfaces

We apply an analytic model for discrete jump rotation of a species moving around a circle, to quasi-elastic scattering from single crystal surfaces. Results for several molecule-like geometries are presented and the subsequent form of the intermediate scattering function is identified. These functions give clear signatures, enabling different forms of jump rotation to be distinguished. A simple data reduction is discussed and we show how the true ISF will appear within this simplification.     

Interaction of rare gas atoms with metal surfaces: A pseudopotential approach

The pseudopotential formulation of the helium-metal surface interaction due to Harris and Liebsch has been generalized to treat the heavier rare gases. The atom-surface repulsion is calculated to first-order in the pseudopotential and is combined with a damped van der Waals interaction to produce the total physisorption potential. Reasonable results are obtained for all the rare gases considered, with a systematically increasing potential-well depth through the rare gas sequence. A single surface-atom model is also considered and its limitations discussed.     

On the interaction of excited alkali atoms with rare gas targets in scattering processes

A model potential calculation has been applied to evaluate scattering experiments for Na and K in the groundstate and the resonance state interacting with Ar. The model potential has only two free parameters which are determined by a best fit of the interatomic potentials to experimental results. Satisfactory agreement between calculated and experimental results is found for the differential cross sections in the groundstate and the excited state, for satellites in theK(4P),K(5P) and Na(3P) line profile, for the van der Waals constantsC ⁽⁶⁾ andC ⁽⁸⁾, the alkali ion-rare gas interaction and the vibrational energy levels of the Na-Ar molecule. As maior advantages we point out that for a given pair of atoms all these calculated data are given with one single pair of values for the free parameters and that with this set also the interatomic potentials for the higher alkali states (specifically up to 5f for Na and K) are obtained.     

Interactions of rare gas cations with lighter rare gas atoms

High-level ab initio calculations are employed to generate potential energy curves for rare gas cations, RG⁺, interacting with neutral atoms of other rare gases, RG′, that are lighter (RG′ = Ne–Rn). The calculations employ the RCCSD(T) method, with doubly-augmented basis sets of quintuple-ζ quality. The interaction potential curves, with the full counterpoise correction applied, are calculated point-by-point. Spin-orbit coupling is applied analytically in an atom-based model. The potentials are used to calculate spectroscopic parameters, which are then compared to recent experimental work, and the very limited previous theoretical work. In addition, the potentials are used to calculate ion transport properties and the ion mobilities are compared to the few experimental data available.     

Quantum theory of electromagnetic fields interacting with atoms and molecules

This paper reviews the recent achievements in nonrelativistic quantum electrodynamics, especially nonlinear and coherent phenomena. The general properties of coupled radiation and matter are presented within simple models in section 1. The following sections treat in some detail three main aspects of the system and can be read independently of each other. Section 2 discusses some experiments with long-wave-length radiation (r.f.) and atoms. Section 3 presents the quantum theory of a laser and the ensuing photon distributions. Section 4 treats the case of strongly correlated emission of radiation called superradiance. The use of statistical ensembles is briefly discussed in Appendix A, whereas Appendices B, C and D present some technical details of the text.     

Superfluid phases and excitations in a cold gas of d-wave interacting bosonic atoms and molecules

Motivated by recent advances in orbitally tuned Feshbach resonance experiments, we analyze the ground-state phase diagram and related low-energy excitation spectra of a d-wave interacting Bose gas. A two-channel model with d-wave symmetric interactions and background s-wave interactions is adopted to characterize the gas. The ground state is found to have three interesting superfluid phases: atomic, molecular, and atomic–molecular. In great contrast to what was previously known about the p-wave case, the atomic superfluid is found to be momentum-independent for the d-wave case discussed here. The Bogoliubov spectra above each superfluid phase are obtained both analytically and numerically.     

The damping function of the van der Waals attraction in the potential between rare gas atoms and metal surfaces

The physisorption potentials of the rare gases on noble metals recently reported by Chizmeshya and Zaremba [Surf. Sci. 268 (1992) 432] are recalculated with new damping parameters for the van der Waals attraction. The new damping parameters, which are applicable when the repulsive potential is not purely exponential, are consistent with the original analysis of Tang and Toennies. The uncertainties resulting from the two approximate sets of damping parameters used by Chizmeshya and Zaremba are removed, moreover a potential minimum is now predicted for Xe on the Au surfaces for which the previous approximations failed.     

Radial Sternheimer shielding-antishielding for rare gas atoms

The radial dependence of Sternheimer quadrupole shielding-antishielding factor is reported for He, Ne, Ar and Kr atoms at the coupled Hartree-Fock level of accuracy. The results would be useful in the interpretation of the nuclear quadrupole interactions measured at the rare gas nuclei in different chemical environment such as the various van der Waals molecules.     

Differential cross section surfaces for low energy scattering of electrons and positrons from rare gas atoms

The differential cross sections for scattering of electrons and positrons from He, Ne, Ar, Kr, and Xe at projectile energies below the inelastic thresholds are calculated using a model potential approach in which the interaction between the projectile and the target atom is partitioned into static, exchange (for electrons), and correlation-polarization parts. Two different forms of the parameter-free correlation-polarization potential are suggested; in both cases the correlation-polarization potential is determined by smoothly matching the asymptotic form of the polarization potential (1/r ⁴) to the correlation potential at the outermost orbital radius of the target atom. The results of angular distributions are presented in the form of contours of constant differential cross sections as well as in the form of differential cross section surfaces in three-dimensional plots. Both of these presentations display the locations of the principal maxima and minima of the differential cross sections as well as the critical points in a very useful manner.     

Electron impact excitation rate coefficients for hydrogen,helium and alkali atoms

The rates of electron impact excitation of bound electronic states are calculated by interpolating the existing quantum-mechanical theories and applying an empirical correction. The calculation is done for hydrogen, helium, lithium, sodium, potassium, rubidium and cesium. The resulting rate coefficients are expressed by two parameters, the values of which are presented in tables. The error of the present calculation is estimated by comparing with available experimental data to be within a factor of approximately 2.     

Inelastic processes in the scattering of metastable rare gas atoms at metal surfaces

Electron spectra of various metastable rare gas atoms systematically measured on a Pt(111) surface with Rb coverages ranging from submonolayers (3%) to multilayers are presented. The different decay channels of the excited particles are discussed in terms of resonant electron exchange processes between the substrate and the projectile in relation to the work function. It is shown that below a certain value of the work function a highly excited negative rare gas atom is formed which can undergo different de-excitation processes. A careful discussion of the branching ratios into the decay channels offers a natural explanation of the variations in the electron spectra induced by alkali metal adsorption. Additionally, an attempt is made to extract information about the alkali metal chemisorption state from the observed electron spectra.     

Transport coefficients of dense fluids of molecules interacting according to a square well potential

A simplified kinetic theory is described for spherical molecules interacting according to a square well potential. The statistical premises of this theory correspond closely to those of Longuet-Higgins' and Pople's theory of dense fluids of rigid spheres. The thermal conductivity λ, shear viscosity η and bulk viscosity κ are predicted to be in the ratio where k is Boltzmann's constant and m the mass of a molecule. To calculate any of these coefficients absolutely requires independent information about the equilibrium pair distribution. This may be obtained from the self-diffusion constant D, whose value is also given by the theory. For argon the measured value of D leads to a theoretical value for η which is in good agreement with experiment; for this liquid however the observed ratio κ:η is very much smaller than predicted.     

Elastic scattering of alkali atoms from iodine atoms and molecules at thermal energies

High-resolution, small-angle measurements of the elastic differential cross sections have been made for the systems K/I and K/I₂. In all cases the structure at small angles is found to arise predominantly from collisions occurring along the adiabatic potential. The off-diagonal matrix element of the electronic hamiltonian between the covalent and ionic states in the K/I system is found to be ～ 6×10^-15 ergs.     

Nonequilibrium desorption of atoms and molecules from surfaces

A model, based on concepts from the theory of atom-surface accommodation coefficients, for nonequilibrium desorption of atoms and molecules from surfaces is proposed. We contend that the nonequilibrium effects should be expected to be general properties of not only polyatomic molecule-surface systems, but of all desorbing systems. The model predicts large deviations from the equilibrium dependences, on desorption angle, of (a) the desorbing atomic flux, (b) the average energy of desorbing atoms and (c) the desorbing atomic speed ratio. The deviations are larger when the accommodation coefficient is smaller.     

New potential energy function for alkali halide molecules

A new repulsive term in the ionic interaction potential for computing the lattice energy, the rotational constant (α₀) and the vibrational constant (w₀x₀) of alkali halide molecules has been proposed as $\text{ψ(r) = Af}{}^{\mathrm{n}}\text{r}{}^{\mathrm{-n}}\text{e}{}^{\mathrm{<mtext>?r</mtext><mtext>\lambda </mtext>}}$, which apart from being generalised, dimensionally homogenous and physically sound yields better values for lattice energy, α₀ and w₀x₀ than the previously reported potentials models.     

Excitons in rare gas atoms and solids

Excitons in rare gas are described using the integral equation approach and an appropriate semi-empirical simplification of the short-range terms. In the solids, polarization effects are taken into account using a semi-continuum model in analogy with F-centre problem. Reasonable agreement with experiments is obtained for exciton binding energy shifts passing from atoms to crystals.     

Asymptotic form of two-particle density matrix in atoms and molecules

For atoms and molecules with N electrons, the two-particle density matrix Γ_N(r′₁r′₂r₁r₂ is expressed in terms of the single-particle density matrix γN?1(r′₂r₂) for N?1 electrons for the sufficiently large r′₁ and r₁.