Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000999921> ?p ?o ?g. }
Showing items 1 to 97 of
97
with 100 items per page.
- W2000999921 endingPage "10635" @default.
- W2000999921 startingPage "10621" @default.
- W2000999921 abstract "The general intermediate state representation (ISR) for single-electron ionization is adapted to the case of K-shell (or core-level) ionization in molecules. The development is based on the so-called core–valence separation (CVS) approximation leading to a considerable simplification of the ISR secular equations. Using the CVS approximation the core-level ISR can be formulated entirely in terms of the intermediate states of the valence electron excitation problem, which allows one to construct consistent nth-order approximation schemes for the (single-hole) ionization energies by a specific extension of the (n−2)-nd order ISR approximation for electronic excitation. In particular, the CVS-ISR concept is used to derive a consistent fourth-order approximation for core-level ionization based on the existing second-order algebraic-diagrammatic construction [ADC(2)] approximation to electron excitation. The computational scheme combines the diagonalization of a Hermitian secular matrix with finite perturbation expansions for the secular matrix elements. The explicit configuration space is spanned by one-hole (1h), two-hole-one-particle (2h-1p), and (3h-2p) ionic states with exactly one hole in the core-level shell of interest, while the configurations considered implicitly via perturbation theory extend to the class of 5h-4p states. A characteristic of the method is that the dominant valence electron relaxation effect is accounted for at the post-Hartree–Fock (HF) level. This calls for the relatively high order of perturbation-theoretical consistency, but avoids, on the other hand, the necessity of a localized (symmetry breaking) one-particle representation in the case of molecules with equivalent 1s orbitals. The method is size consistent and thus suitable for applications to large systems." @default.
- W2000999921 created "2016-06-24" @default.
- W2000999921 creator A5021664480 @default.
- W2000999921 creator A5077803505 @default.
- W2000999921 date "2001-12-15" @default.
- W2000999921 modified "2023-09-25" @default.
- W2000999921 title "An intermediate state representation approach to K-shell ionization in molecules. I. Theory" @default.
- W2000999921 cites W1536724259 @default.
- W2000999921 cites W1965312453 @default.
- W2000999921 cites W1966864954 @default.
- W2000999921 cites W1967252913 @default.
- W2000999921 cites W1967732788 @default.
- W2000999921 cites W1986326738 @default.
- W2000999921 cites W1995497075 @default.
- W2000999921 cites W1997548866 @default.
- W2000999921 cites W2003464722 @default.
- W2000999921 cites W2004161496 @default.
- W2000999921 cites W2013673362 @default.
- W2000999921 cites W2015953519 @default.
- W2000999921 cites W2022171816 @default.
- W2000999921 cites W2028806420 @default.
- W2000999921 cites W2030276983 @default.
- W2000999921 cites W2031484781 @default.
- W2000999921 cites W2047587199 @default.
- W2000999921 cites W2049539175 @default.
- W2000999921 cites W2059555819 @default.
- W2000999921 cites W2066659296 @default.
- W2000999921 cites W2071445138 @default.
- W2000999921 cites W2074581166 @default.
- W2000999921 cites W2075216576 @default.
- W2000999921 cites W2077132360 @default.
- W2000999921 cites W2077624619 @default.
- W2000999921 cites W2079678842 @default.
- W2000999921 cites W2079896377 @default.
- W2000999921 cites W2079901117 @default.
- W2000999921 cites W2082669646 @default.
- W2000999921 cites W2090633460 @default.
- W2000999921 cites W32114654 @default.
- W2000999921 cites W4243551964 @default.
- W2000999921 cites W2061257877 @default.
- W2000999921 doi "https://doi.org/10.1063/1.1418437" @default.
- W2000999921 hasPublicationYear "2001" @default.
- W2000999921 type Work @default.
- W2000999921 sameAs 2000999921 @default.
- W2000999921 citedByCount "33" @default.
- W2000999921 countsByYear W20009999212012 @default.
- W2000999921 countsByYear W20009999212014 @default.
- W2000999921 countsByYear W20009999212015 @default.
- W2000999921 countsByYear W20009999212016 @default.
- W2000999921 countsByYear W20009999212018 @default.
- W2000999921 countsByYear W20009999212019 @default.
- W2000999921 countsByYear W20009999212020 @default.
- W2000999921 countsByYear W20009999212021 @default.
- W2000999921 countsByYear W20009999212022 @default.
- W2000999921 countsByYear W20009999212023 @default.
- W2000999921 crossrefType "journal-article" @default.
- W2000999921 hasAuthorship W2000999921A5021664480 @default.
- W2000999921 hasAuthorship W2000999921A5077803505 @default.
- W2000999921 hasConcept C121332964 @default.
- W2000999921 hasConcept C145148216 @default.
- W2000999921 hasConcept C147120987 @default.
- W2000999921 hasConcept C168900304 @default.
- W2000999921 hasConcept C174256460 @default.
- W2000999921 hasConcept C184779094 @default.
- W2000999921 hasConcept C198291218 @default.
- W2000999921 hasConcept C37649677 @default.
- W2000999921 hasConcept C62520636 @default.
- W2000999921 hasConceptScore W2000999921C121332964 @default.
- W2000999921 hasConceptScore W2000999921C145148216 @default.
- W2000999921 hasConceptScore W2000999921C147120987 @default.
- W2000999921 hasConceptScore W2000999921C168900304 @default.
- W2000999921 hasConceptScore W2000999921C174256460 @default.
- W2000999921 hasConceptScore W2000999921C184779094 @default.
- W2000999921 hasConceptScore W2000999921C198291218 @default.
- W2000999921 hasConceptScore W2000999921C37649677 @default.
- W2000999921 hasConceptScore W2000999921C62520636 @default.
- W2000999921 hasIssue "23" @default.
- W2000999921 hasLocation W20009999211 @default.
- W2000999921 hasOpenAccess W2000999921 @default.
- W2000999921 hasPrimaryLocation W20009999211 @default.
- W2000999921 hasRelatedWork W1666467998 @default.
- W2000999921 hasRelatedWork W1975217740 @default.
- W2000999921 hasRelatedWork W1994297355 @default.
- W2000999921 hasRelatedWork W2019382718 @default.
- W2000999921 hasRelatedWork W2029868869 @default.
- W2000999921 hasRelatedWork W2045567821 @default.
- W2000999921 hasRelatedWork W2093181719 @default.
- W2000999921 hasRelatedWork W2477707879 @default.
- W2000999921 hasRelatedWork W2745538477 @default.
- W2000999921 hasRelatedWork W3149493072 @default.
- W2000999921 hasVolume "115" @default.
- W2000999921 isParatext "false" @default.
- W2000999921 isRetracted "false" @default.
- W2000999921 magId "2000999921" @default.
- W2000999921 workType "article" @default.