Zobrazeno 1 - 10
of 216
pro vyhledávání: '"B. Schimmelpfennig"'
Publikováno v:
ract. 101:561-570
Summary Sorption plays a major role in the safety assessment of nuclear waste disposal. In the present theoretical study we focused on understanding the interaction of trivalent lanthanides and actinides (La3+, Eu3+ and Cm3+) with the corundum (110)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e7ad4f417c874c698f0544f872ebfff9
https://doi.org/10.1524/ract.2013.2054
https://doi.org/10.1524/ract.2013.2054
Autor:
B. Schimmelpfennig, Alexander B. Trofimov, Markus Plaschke, Th. Fanghänel, Jörg Rothe, Jochen Schirmer, Ioan Bâldea
Publikováno v:
Journal of Electron Spectroscopy and Related Phenomena. 154:109-118
Ab initio calculations are performed to explain the discrete transitions in experimental C 1s-NEXAFS (near edge X-ray absorption fine structure) spectra of various benzoic acid derivates. Transition energies and oscillator strengths of the contributi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::10311c89a91e2f6a22cba4105c9a861d
https://doi.org/10.1016/j.elspec.2006.12.024
https://doi.org/10.1016/j.elspec.2006.12.024
Publikováno v:
The Journal of Physical Chemistry A. 106:395-399
Response theory calculations in the random phase approximation are applied to linear polarizabilities and second hyperpolarizabilities of 1-, 2-, and 3-dimensional hydrogen-terminated silicon clusters. Successive enlargement of the clusters to embody
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::18778902d8efce09faf9821c7257e6b0
https://doi.org/10.1021/jp012654f
https://doi.org/10.1021/jp012654f
Publikováno v:
Journal of Physics B: Atomic, Molecular and Optical Physics. 30:2821-2834
A general theory is developed for the angular distribution of Auger electrons emitted by axis oriented diatomic molecules. The angular distribution of the Auger electrons is determined by the so-called anisotropy parameters describing the Auger trans
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c674b80f723bb15173688d92b38454ff
https://doi.org/10.1088/0953-4075/30/12/011
https://doi.org/10.1088/0953-4075/30/12/011
Publikováno v:
Chemical Physics Letters. 253:377-382
We present theoretical Auger spectra for the CO molecule and use configuration interaction to describe electron correlation and relaxation effects in the core-excited ion states as well as in the final dicationic states. From the results of various c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::917de8baa42e04ea77573b4212163e30
https://doi.org/10.1016/0009-2614(96)00306-5
https://doi.org/10.1016/0009-2614(96)00306-5
Publikováno v:
Journal of Electron Spectroscopy and Related Phenomena. 74:173-186
A method for the quantitative computation angular integrated molecular Auger spectra is proposed. It combines quantum chemistry procedures for the description of the bound states involved with scattering theory for the representation of the scatterin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b51df932271e81640aff5a7bc6fd55bc
https://doi.org/10.1016/0368-2048(95)02373-9
https://doi.org/10.1016/0368-2048(95)02373-9
Akademický článek
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Publikováno v:
Journal of Physics B: Atomic, Molecular and Optical Physics. 25:1217-1231
A method for the calculation of partial linewidths in the Auger decay of inner-shell excited molecules is proposed. In this approach the inner-shell excited state as well as the decay products are described by correlated wavefunctions. The partial li
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d0aa80455c22b0e31e3e5991152546af
https://doi.org/10.1088/0953-4075/25/6/013
https://doi.org/10.1088/0953-4075/25/6/013
Akademický článek
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