Photoionization of C-60 by large scale one-center density functional explicit continuum wave-function

Citation
M. Venuti et al., Photoionization of C-60 by large scale one-center density functional explicit continuum wave-function, J CHEM PHYS, 111(10), 1999, pp. 4589-4597
Citations number
28
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
111
Issue
10
Year of publication
1999
Pages
4589 - 4597
Database
ISI
SICI code
0021-9606(19990908)111:10<4589:POCBLS>2.0.ZU;2-F
Abstract
The photoionization cross-section and asymmetry parameter profiles relative to the seven uppermost molecular orbitals of C-60 are calculated by means of a density functional approach, based on the explicit continuum wave-func tion within a very large scale one center expansion in a radial B-spline ba sis set. The convergence with respect to the maximum angular momentum is an alyzed. Strong giant resonances in the cross-section of individual states a re found, their occurrence is rationalized on the ground of minimal basis s et calculations. The asymmetry parameters are as well very structured, also at higher photon energy than the cross-section profiles. Good agreement be tween the present calculations and the available experimental data is found . (C) 1999 American Institute of Physics. [S0021-9606(99)30234-8].