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A wave-packet technique to simulate resonant X-ray scattering cross sections
KTH, Superseded Departments, Biotechnology.
2003 (English)In: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 150, no 2, 85-98 p.Article in journal (Refereed) Published
Abstract [en]

This article describes algorithms and a program implementation for wave packet calculations of resonant X-ray scattering cross sections of molecules with one active internal degree of freedom. The program uses a time-dependent formalism and a grid representation of the wave packets. The potentials of ground, core-excited and final states can be specified by analytical expressions or by discrete sets of energies on arbitrary grids allowing for interfacing with electronic structure packages. The theory on which the program is founded is briefly reviewed. The implemented numerical algorithm is described in detail together with usage instructions and a sample application.

Place, publisher, year, edition, pages
2003. Vol. 150, no 2, 85-98 p.
Keyword [en]
auger-electron spectra, vibrational structure, symmetry-breaking, raman-scattering, high-resolution, theoretical-analysis, emission spectrum, decay, spectroscopy, excitation
Identifiers
URN: urn:nbn:se:kth:diva-22166DOI: 10.1016/S0010-4655(02)00632-XISI: 000180328700002OAI: oai:DiVA.org:kth-22166DiVA: diva2:340864
Note

QC 20100525

Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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