Calculation of excitation and photoionization spectra by quasi-degenerate perturbation theory

Autor:	Adriana Lisini, Piero Decleva
Přispěvatelé:	Adriana, Lisini, Decleva, Pietro
Rok vydání:	1994
Předmět:	Valence (chemistry) Photoemission spectroscopy Chemistry Degenerate energy levels Photoionization Configuration interaction Condensed Matter Physics Theoretical chemistry Atomic and Molecular Physics and Optics Spectral line Physical and Theoretical Chemistry Atomic physics Excitation Basis set
Zdroj:	International Journal of Quantum Chemistry. 52:549-562
ISSN:	1097-461X 0020-7608
DOI:	10.1002/qua.560520224
Popis:	The ability of the QDPT CI method, in which the quasi-degenerate perturbation theory is applied within the configuration interaction (CI) approach, in dealing with the calculation of excitation and photoionization spectra is shown through an overview of comparisons between the QDPT CI values and the full CI ones in the same basis set. A direct comparison with the experimental data is given for the core photoelectron spectrum of Ne and the valence photoelectron spectra of Ar and HCl. The quality of the results obtained is very satisfactory, both as regards the energies and the wave functions, indicating the validity and the flexibility of the method that can confidently be applied also in cases where strong correlation effects are present. © 1994 John Wiley & Sons, Inc.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5eaf13d5e62c9ce2561350530ac3b624 https://doi.org/10.1002/qua.560520224 Zobrazit plný text záznamu Plný text