The cross section and angular distribution photoemission profiles relative to core levels of the central alkali atom (Li 1s, Na 1s, K 1s and 2p) in the endohedral compounds have been computed by a large-scale one-centre expansion employing a density functional Hamiltonian and an explicit continuum wavefunction calculation. The computed spectra show the presence of sharp structures induced by the C60 cage and a strong deviation from free-atom profiles. Anisotropy of the full molecular potential proves essential to obtain the observed structures. The cross section resonances show significant changes with the change in metal atom and prove much more sensitive than the corresponding outer valence spectra. The predicted features should be easily detected experimentally.

The photoionization cross section and angular distribution relative to all primary ionizations in have been C 60 computed employing a convergent one-centre expansion and an LDA hamiltonian over an extended energy range. The results show the presence of very sharp shape resonances both in the valence and core spectra. Good agreement is obtained with available experimental data, notably the HOMO/HOMO-1 oscillations, the absolute total photoabsorption and the available photoionization spectra, suggesting that more structure should be observable in the low energy region.

Photodissociation of hydrogen iodide on the surface of large argon clusters: The orientation of the librational wave function and the scattering from the cluster cage

No abstract

A large-scale one-centre expansion with a radial B-spline basis set is implemented for bound and continuum states. A Kohn-Sham hamiltonian is employed with Hartree and exchange-correlation potentials calculated from the SCF electron density taken from a previous LCAO calculation. An inverse iteration method is used to obtain the continuum wavefunction, from which the cross section and asymmetry parameter are calculated. The convergence with respect to angular momentum and cut-o radius is analysed for N 2 . The relevance of multipolar contributions even at large distances is shown and suggestions for further improvements are given. In order to show that the present method is suitable to treat systems of moderate size, the (CH 3 ) 3 N molecule has also been calculated and the results are compared with experiment.