The series Lecture Notes in Chemistry (LNC), reports new developments in chemistry and molecular science quickly and informally, but with a high quality and the explicit aim to summarize and communicate current knowledge for teaching and training purposes. Books published in this series are conceived as bridging material between advanced graduate textbooks and the forefront of research. They will serve the following purposes:  • provide an accessible introduction to the field to postgraduate students and nonspecialist researchers from related areas, • provide a source of advanced teaching material for specialized seminars, courses and schools, and • be readily accessible in print and online. The series covers all established fields of chemistry such as analytical chemistry, organic chemistry, inorganic chemistry, physical chemistry including electrochemistry, theoretical and computational chemistry, industrial chemistry, and catalysis. It is also a particularly suitable forum for volumes addressing the interfaces of chemistry with other disciplines, such as biology, medicine, physics, engineering, materials science including polymer and nanoscience, or earth and environmental science.  Both authored and edited volumes will be considered for publication. Edited volumes should however consist of a very limited number of contributions only. Proceedings will not be considered for LNC.  The year 2010 marks the relaunch of LNC.

Lecture notes in Chemistry

A comprehensive review is given on photoionization of rare gas atoms using monochromatized synchrotron radiation. Emphasis is put upon the general experimental and theoretical background, and illustrative examples are presented in order to show the present status and the progress in the field during the last decade.

https://iopscience.iop.org/article/10.1088/0034-4885/55/9/003/pdf

Photoionization of atoms using synchrotron radiation

The energy spectra of ground-state, ionized and excited multielectron atoms and ions of the 3d and 4d periods of the periodic table centred in impenetrable spherical confinement are detailed using Hartree-Fock configuration average calculations. It is shown explicitly for the first time that, owing to modifications in 3d and 4d orbital collapse, the filling of shells for the confined transition sequences becomes more regular than for free atoms with increasing confinement pressure, that s-d competition disappears, and that, for d-excited states, the crossings between inner-shell excited states and the double-ionization thresholds are altered. In general, the periodic table for confined (compressed) atoms can differ from that for free atoms. The importance of these findings for different branches of basic and applied physics and chemistry is indicated.

https://iopscience.iop.org/article/10.1088/0953-4075/33/2/310/pdf

The filling of shells in compressed atoms

The nonlinear coupling of 193-nm radiation to a range of atomic and molecular materials has been experimentally explored up to a maximum intensity on the order of \ensuremath{\sim}${10}^{17}$ W/${\mathrm{cm}}^{2}$. Studies of collision-free ion production clearly exhibit anomalous behavior which strongly implies that the atomic shell structure is the principal determinant in the observed response. On the basis of the observed coupling strength and the measured atomic-number (Z) dependence, the experimental evidence points to a coherent atomic motion involving several electrons, possibly an entire shell, as the main physical mechanism enabling the scale of energy transfers seen. Therefore, states representing multiple excitations appear to play a central role in the coupling, a consideration that fundamentally distinguishes the nonlinear interaction of a multielectron atom from that of a single-electron system. Comparison of the experimental findings with standard theoretical treatments, of either a perturbative or nonperturbative nature, does not produce satisfactory agreement. Conversely, the formulation of a simple classical estimate qualitatively conforms to several features of the observed behavior including the shell character of the interaction, the maximum energy transfer, the dependence of the average energy transfer on the intensity of irradiation, the frequency dependence of the observed energy transfer, and the weak influence of polarization.

Collision-free multiple photon ionization of atoms and molecules at 193 nm.

A review of recent developments in the study of giant resonances in free atoms and in clusters is presented, with particular emphasis on the transition from free atoms to atoms in the condensed phase. Giant resonances in alkali and related metallic clusters due to the excitation of closed shells of delocalized electrons are also reviewed and the relation between different types of collective oscillations is discussed.

https://iopscience.iop.org/article/10.1088/0953-4075/27/17/008/pdf

Giant resonances in free atoms and in clusters

A novel many-body approach, developed recently for atoms (the g-Hartree method), has been applied to the critical double-well problem in Ba+. A significant improvement over earlier ab initio approaches is demonstrated and correlations are shown to have a large effect. A correct choice of g leads to simultaneous agreement between theory and experiment for three different classes of data, namely, quantum defects, intensity variation and the spin-orbit splitting.

https://iopscience.iop.org/article/10.1088/0022-3700/17/7/010/pdf

The critical double-well in Ba + : many-body approach by the g-Hartree method

The authors calculated oscillator strengths for the principal series of the alkali atoms Li, Na and K from the g-Hartree equation. A mean field optimised by the procedure described in earlier publications is shown to yield a rapidly convergent expansion of the remaining correlation effects: the zero order already yields a substantial improvement over HF and DHF calculations and gives good agreement with experiment. It is noteworthy that the optimised g-Hartree single-particle potential for the excited states interpolates between purely V(N) and V(N-1) potentials.

g-Hartree independent-particle potentials as an interpolation between V(N) and V(N-1) methods

The authors analyse the atomic many-body effects associated with single-electron excitations within the g-Hartree framework: g values are determined which exactly reproduce inner- and outer-shell ionisation energies for the whole periodic table. Average g values are then used to compute physical observables for several channels within a mean-field analysis. The results obtained, particularly for large-Z atoms, give excellent agreement with experiment.

G Weymans

Papers

The critical double-well in Ba + : many-body approach by the g-Hartree method

g-Hartree independent-particle potentials as an interpolation between V(N) and V(N-1) methods

g-Hartree mean-field analysis of inner-shell many-body effects for small- and large-Z atoms