Photoabsorption spectra in the continuum of molecules and atomic clusters

Details Photoabsorption spectra in the continuum of molecules and atomic clusters Photoabsorption spectra in the continuum of molecules and atomic clusters

2000-10-09

arxiv.org/abs/physics/0010025v1

J.Chem.Phys. 114 (2001) 2550

Physics

Chemical Physics

13 pages, 9 figures

Scientific paper

10.1063/1.1338527

We present linear response theories in the continuum capable of describing photoionization spectra and dynamic polarizabilities of finite systems with no spatial symmetry. Our formulations are based on the time-dependent local density approximation with uniform grid representation in the three-dimensional Cartesian coordinate. Effects of the continuum are taken into account either with a Green's function method or with a complex absorbing potential in a real-time method. The two methods are applied to a negatively charged cluster in the spherical jellium model and to some small molecules (silane, acetylene and ethylene).

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