Calculations of giant resonances and cross section profiles of valence ionizations of cubane by the LCAO Density Functional Stieltjes Imaging approach

Autor:	Adriana Lisini, Mauro Stener, Piero Decleva
Rok vydání:	1995
Předmět:	Valence (chemistry) Riemann–Stieltjes integral Observable Photoionization Condensed Matter Physics Biochemistry chemistry.chemical_compound Atomic orbital chemistry Cubane Linear combination of atomic orbitals Physical and Theoretical Chemistry Atomic physics Basis set
Zdroj:	Journal of Molecular Structure: THEOCHEM. 357:125-139
ISSN:	0166-1280
DOI:	10.1016/0166-1280(95)04280-j
Popis:	Valence partial channel photoionization cross sections for each final symmetry of cubane have been evaluated at the local density level. The muffin-tin potential approximation is avoided by the use of large basis set LCAO calculations and the Stieltjes Imaging approach. The “giant resonances” which are expected from symmetry considerations have only actually been determined for outer valence ionizations, while they are not present in the inner valence. Minimal basis set calculations have been successfully used throughout the discussion in order to assess the position and the intensity of the transitions to virtual valence orbitals. Eventually, we analyze the total cross sections for each final state and their ratios, which might be compared with further experimental data that are not yet available. The previous partial final symmetry analysis allows the assignment of the features which could be experimentally observable
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ead676c8e8898ad315812caf136189a2 https://doi.org/10.1016/0166-1280(95)04280-j Zobrazit plný text záznamu Full Text from ScienceDirect