Triply excited three-electron systems--semiclassical model

We calculate rovibronic intrashell spectra of the triply highly excited atomic hydrogen dianion, helium anion and lithium atom, within a simple semiclassical model. Zero-order electronic energy levels and half-lives are calculated for a number of principal quantum numbers and approximate thresholds for the appearance of vibronic modes are estimated. Since no quantum-mechanical and experimental data are available for the highly excited levels (N > 5), where the semiclassical models apply, no comparison with other results are possible at present. The problem of comparing semiclassical and quantum-mechanical calculations for moderately large quantum numbers, which seem attainable by the present day experimental technique, has been discussed. Received: 16 September 1998 / Received in final form: 16 March 1999     

Dynamics of muonic atom cascade in hydrogen-helium mixtures

The deexcitation of excited muonic protium and deuterium in the mixture of hydrogen and helium isotopes is considered. Methods of experimental determination of the probability of direct atomic muon capture by hydrogen and muon transfer rates from excited muonic hydrogen to helium are proposed. Theoretical results for the population of the muonic atoms in the ground state, , are compared with the existing experimental data. Results obtained for mixtures are of interest for investigation of nuclear fusion in muonic molecules. Received: 6 August 1998 / Revised: 1st October 1998 / Accepted: 2 October 1998     

The two-photon transition of the fully-ionized muonic boron migrating in helium

In recent experiments performed at the Paul Scherrer Institute (PSI) measurements were made of the yield of the two-photon transition of the fully-ionized muonic boron formed and quenched in a gaseous mixture of diborane B₂H₆ and helium. In the present work this yield is calculated for an idealized case of a very low diborane density when the main 2 s state decay modes competing with the two-photon transition are due to the electron transfer from helium to the μ-ion. As the rate of this transfer depends strongly on the relative velocity, a treatment is needed of the whole kinetics of processes occurring with the μ-ion in helium. Accordingly, within the optical model with a complex potential constructed before we calculate cross-sections of the elastic scattering and electron transfer. Then the time evolution of the μ-ion energy is considered and, finally, the yield is calculated. It proves that at helium pressures Torr this yield may be written in the form: ,where the factor C is greater than unity and increases rapidly with the initial energy E₀ which the μ-ion has after its formation in the diborane molecule. Thus measurement of the pressure dependence of allows E₀ to be estimated. The results obtained make it possible to suggest a similar parametrization of the PSI data. Received: 21 October 1997 / Revised: 16 January 1998 / Accepted: 2 March 1998     

Excited states of Ne isoelectronic ions: SAC-CI study

Excited states of the s, p, and d symmetries up to principal quantum number n = 4 are studied for the first eight members of Ne isoelectronic sequence (Ne to Cl⁷⁺) by the SAC-CI (symmetry-adapted-cluster configuration-interaction) method. The valence STO basis sets of Clementi et al. and the optimized excited STO are used by the STO-6G expansion method. The calculated transition energies agree well with the experimental values wherever available. Received 26 July 2000 and Received in final form 14 September 2000     

Near threshold photoionization of excited alkali atoms Ak(np) (Ak = Na, K, Rb, Cs; n = 3-6)

The effect of the polarization of the atomic core by the outer electron on near threshold photoionization of excited alkali atoms Ak(np) (Ak = Na-Cs; n=3-6) is investigated. Partial and total cross-sections for photo-ionization of the np-electron were computed utilizing the configuration interaction technique with Pauli-Fock atomic orbitals (CIPF) and including the long range core polarization potential (CP). To calculate the core polarization potential the variational principle is applied. Comparison with previous theoretical results and with available experimental data is made for the total cross-section , for the electron angular distribution parameter , for the ratio of the reduced electric dipole matrix elements and for the phase shift difference , associated with the d-wave and s-wave continua, respectively. In the comparison, new experimental results for , , and , measured for laser-excited, polarized ³⁹K(4p _3/2) atoms, have been included. Received 21 July 1999 and Received in final form 14 October 1999     

Scattering of light exotic atoms in excited states

The differential and total cross-sections for the scattering of muonic, pionic, kaonic and antiprotonic hydrogen in excited states from atomic hydrogen have been calculated for the purpose of atomic cascade calculations. The scattering problem is treated in a fully quantum mechanical framework which takes the energy shifts and, in the case of the hadronic atoms, the widths of the ns states into account. The validity of semiclassical approximations is critically examined. Received 4 December 2001 and Received in final form 4 February 2002     

Ab initio calculations of energy transfer and non-additivity in the He-Ne laser system

Ab initio calculations were performed for several suggested mechanisms of energy transfer between helium metastable particles and neon. Optimized geometries and excited-state energies were calculated for neon excited-state complexes and the convergence properties of the non-additive contributions to the interaction energies were examined. The most probable excitation-transfer mechanism was found to be based on an energy difference of 0.0674 eV between the triplet excited state of and the singlet excited state of . No theoretical evidence was found for the production of neon singlet excited-state complexes other than 20.0858 to 20.4875 eV by the considered two-, three- and four-body models of energy transfer processes. The energy curves of the reactions involving the excited-state complexes and are provided and compared with the previously reported experimental results on the reaction . The relation between the probability of energy transfer and laser activity is discussed. The non-additive contribution to the total interaction energy of the nominated intermediate complex was found to be negligible, pointing to the possibility of constructing model potentials and simulation of larger systems. Received: 15 December 1998 / Received in final form: 20 March 1999     

Influence of the helium autoionization structures on the single/double ionization signal

Calculations of intense field (around 10¹⁶ W/cm²) single- and double-ionization processes in helium at XUV wavelengths are presented. The laser wavelength is chosen near the | 2s2p ¹ P autoionization structure and the dynamics are explored. Single and double ionization yields, as well as the photoelectron energy spectrum for photon energies around the autoionization structure are calculated. In the case of a pulse of few femtoseconds duration, no significant enhancement of the double ionization yield has been found in tuning the photon frequency around the peak of the resonance. It is also shown that in the case of a long pulse (and hence narrow compared with the relevant autoionization width), the branching ratio of double to single ionization yield can be relatively enhanced by tuning to the absorption minimum of the resonance. Received 19 February 2002 / Received in final form 2 May 2002 Published online 19 July 2002     

Sub-shell distributions of total electron capture and ionization cross-sections in Bq+ (q = 1−4) + H collisions

The Classical Trajectory Monte-Carlo (CTMC) simulation method has been employed to calculate the total electron capture cross-sections with sub-shell distributions and ionization cross-sections in collision of B ^q+ (q=1-4) with ground state atomic hydrogen in the energy range of 10-200 keV/amu. The computed results have been observed to be in reasonable agreement with other existing theoretical and experimental results over the entire energy region considered. Received 23 February 1999 and Received in final form 23 May 1999     

Extracting generalized multiphoton ionization cross-sections from nonperturbative time-dependent calculations: An application in positronium

Ab initio time-dependent (TD) calculations of the behavior of positronium (Ps) under strong subpicosecond laser pulses are presented. The results are compared with results in H through scaling. It is found that a substantial amount of the population can be found in excited states after the pulse. In the perturbative regime, generalized multiphoton ionization cross-sections are extracted from the results of the time-dependent calculations. The generalized cross-sections are used to predict the response of Ps to nanosecond laser pulses at wavelengths of current experimental interest. Beyond the application to Ps, the generality of the method for extracting generalized cross-sections from TD nonperturbative calculations is discussed. Received 8 June 1999     

Quasi-molecular resonances in muonic charge-exchange reactions

We present the first thorough theoretical discussion of non-monotonic structure in the temporal behavior of X-ray fluorescence intensity spectra of muon charge-exchange reactions of the type pμ + Z→p + μZ. Our discussion is based on semiclassical methods; our results are almost entirely analytical. We find that the reported experimental maxima of muon charge-exchange rates are very close to the theoretical limits. We identify a new quantum mechanism, quantum impedance matching, which explains observed inelastic transitions close to the Unitarity Limit. We investigate the specific example of the reaction pμO ^{8 +} in detail using two-center Coulomb adiabatic potential terms. We find that quantum impedance matched higher-order partial-wave resonances yielding muon-transfer rates close to the Unitarity Limit are responsible for the remarkable non-monotonic structure in the X-ray fluorescence spectra. Received 7 January 2002 / Received in final form 15 April 2002 Published online 24 September 2002     

Effect of electron-phonon interaction on surface states in a ternary mixed crystal

A variational theory is proposed to study the surface states of electrons in a semi-infinite ternary mixed crystal, by taking the effect of electron-surface optical (SO) phonon interaction into account. The energy and the wave function of the electronic surface-states are calculated. The numerical results of the energies of the surface states of the polarons and the self-trapping energies are obtained as functions of the composition x and surface potential V₀ for several ternary mixed crystal materials. The results show that the electron-phonon interaction lowers the surface-state levels with the energies from several to scores of meV. It is also found that the self-trapping energy of the surface polaron has a minimum at some middle value of the composition x. It is indicated that the electron-phonon coupling effect can not be neglected. Received 4 January 1999 and Received in final form 7 January 2000     

Plateau transitions in fractional quantum Hall liquids

Effects of backward scattering between fractional quantum Hall (FQH) edge modes are studied. Based on the edge-state picture for hierarchical FQH liquids, we discuss the possibility of the transitions between different plateaux of the tunneling conductance G. We find a selection rule for the sequence which begins with a conductance (m: integer, p: even integer) in units of e ²/h. The shot-noise spectrum as well as the scaling behavior of the tunneling current is calculated explicitly. Received 5 October 1999 and Received in final form 19 November 1999     

Simple models of proteins with repulsive non-native contacts

The Go model is extended to the case when the non-native contact energies may be either attractive or repulsive. The folding temperature is found to increase with the energy of non-native contacts. The repulsive non-native contact energies may lead to folding at T=0 for some unusual two-dimensional sequences and to reduction in complexity of disconnectivity graphs for local energy minima. Received 10 May 1999 and Received in final form 13 October 1999     

Comparison of density-functional approaches and Monte Carlo simulations for free planar films of liquid

Density functionals proposed in the literature for describing the behaviour of liquid helium at T =0 K are examined. In so doing, several properties of the ground states of free films of superfluid ⁴ He are calculated by using zero- and finite-range density functional theories and these results are compared to that computed with Monte Carlo simulations. We mainly focus the attention on the energy per particle of the slabs, the surface tension and the width of the liquid-vacuum interfaces, all as a function of the inverse of coverage. The largest differences are found in the case of the surface widths. Received 26 July 1999     

Temperature-dependent ionization potential of sodium clusters

The ionization potential of sodium clusters () at a finite temperature is studied using density functional theory and ab initio molecular dynamics. The threshold regions of the photoionization efficiency curves are deduced from the integrated IP distributions, which are obtained from the energy eigenvalues of the highest occupied Kohn-Sham states during molecular dynamics by applying a theoretically well-defined shift. The calculated ionization potentials are directly compared to the experimental values. The energetically best geometry of Na₅₅ is found to be a slightly distorted icosahedron. Received 16 April 1999 and Received in final form 6 July 1999     

Rydberg states in the condensed phase studied by fluorescence depletion spectroscopy

Higher Rydberg states of NO trapped in rare gas matrices have been studied by inducing Rydberg-Rydberg transitions from the lowest Rydberg state and detecting its fluorescence depletion. This technique unravels Rydberg states, which cannot be accessed by ground state absorption. However, no clear cut Rydberg series show up. The data show a compression of the n-(n + 1) splittings between Rydberg states, as well as of the splittings. The results are rationalised in terms of the quantum defect model and the lack of extended Rydberg series is due to the compression of high-n Rydberg states in a tiny energy region below the ionisation potential. Finally, fluorescence depletion data of NO trapped in amorphous sites (the so-called red sites) of solid Ar can be interpreted in terms of the gas phase NO-Ar van der Waals data. A general discussion on the fate of Rydberg states in van der Waals complexes, in liquids, and in solids is presented in an attempt to relate the data in these different media. Received 28 July 1999 and Received in final form 8 November 1999     

Isotope shifts and hyperfine structure in calcium 4snp and 4snf F Rydberg states

Isotope shifts and hyperfine structure have been measured in 4snp ¹ P₁ and Rydberg states for all stable calcium isotopes and the radioisotope ⁴¹Ca using high-resolution laser spectroscopy. Triple-resonance excitation via Rydberg state was followed by photoionization with a CO₂ laser and mass selective ion detection. Isotope shifts for the even-mass isotopes have been analyzed to derive specific mass shift and field shift factors. The apparent isotope shifts for ⁴¹Ca and ⁴³Ca exhibit anomalous values that are n-dependent. This is interpreted in terms of hyperfine-induced fine-structure mixing, which becomes very pronounced when singlet-triplet fine-structure splitting is comparable to the hyperfine interaction energy. Measurements of fine-structure splittings for the predominant isotope ⁴⁰Ca have been used as input parameters for theoretical calculation of the perturbed hyperfine structure. Results obtained by diagonalizing the second-order hyperfine interaction matrices agree very well with experimentally observed spectra. These measurements allow the evaluation of highly selective and sensitive methods for the detection of the rare ⁴¹Ca isotope. Received 17 December 1999 and Received in final form 29 March 2000     

Nuclear fusion in charge-asymmetric muonic molecules

Nuclear fusion reactions in hydrogen-lithium muonic molecules, (where h=p,d,t) are considered and fusion rates from rotational states J=0 of the molecules are presented. Results obtained depend on the isotopic composition of the molecules and range between and . The upper limit for fusion rates from rotational states J=0 of hydrogen-helium muonic molecules, and , equal , is also found. Received: 4 December 1997 / Revised: 30 April 1998 / Accepted: 7 May 1998     

Model of population evolution with and without eugenics

We propose, and solve via Monte-Carlo simulation, a model describing evolution of population subject to harmful mutations. The habitat changes periodically. The evolution of two, initially identical, populations is compared. One without any external ingerence and the second in which we eliminate all individuals which are ill-fitted to the changed environment (eugenics). We show that although in the short run the individuals in the latter are better adapted and live longer, after some more changes of the environment, the populations with eugenics become extinct, while the others live on. Received 8 April 1999