Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386467412> ?p ?o ?g. }
- W4386467412 abstract "When a vacancy is created in an inner-valence orbital of a dimer of atoms or molecules, the resulting species can undergo interatomic/intermolecular Coulombic decay (ICD): the hole is filled through a relaxation process that leads to a doubly ionized cluster with two positively charged atoms or molecules. Since they are subject to electronic decay, inner-valence ionized states are not bound states but electronic resonances whose transient nature can only be described with special quantum-chemical methods. In this work, we explore the capacity of equation-of-motion coupled-cluster theory with two techniques from non-Hermitian quantum mechanics, complex basis functions and Feshbach-Fano projection with a plane wave description of the outgoing electron, to describe ICD. To this end, we compute the decay rates of several dimers: Ne2, NeAr, NeMg, and (HF)2, among which the energy of the outgoing electron varies between 0.3 and 16 eV. We observe that both methods deliver better results when the outgoing electron is fast, but the characteristic R-6 distance dependence of the ICD width is captured much better with complex basis functions." @default.
- W4386467412 created "2023-09-07" @default.
- W4386467412 creator A5045088990 @default.
- W4386467412 creator A5048575730 @default.
- W4386467412 date "2023-09-06" @default.
- W4386467412 modified "2023-09-27" @default.
- W4386467412 title "Interatomic and intermolecular Coulombic decay rates from equation-of-motion coupled-cluster theory with complex basis functions" @default.
- W4386467412 cites W1525560439 @default.
- W4386467412 cites W1534345376 @default.
- W4386467412 cites W1543004042 @default.
- W4386467412 cites W1967797015 @default.
- W4386467412 cites W1969181150 @default.
- W4386467412 cites W1970400386 @default.
- W4386467412 cites W1977172747 @default.
- W4386467412 cites W1979293498 @default.
- W4386467412 cites W1980427764 @default.
- W4386467412 cites W1982285080 @default.
- W4386467412 cites W1983569968 @default.
- W4386467412 cites W1984792840 @default.
- W4386467412 cites W1987481449 @default.
- W4386467412 cites W1989975822 @default.
- W4386467412 cites W1992259142 @default.
- W4386467412 cites W1992535203 @default.
- W4386467412 cites W1993131979 @default.
- W4386467412 cites W1998596876 @default.
- W4386467412 cites W2002550588 @default.
- W4386467412 cites W2004900437 @default.
- W4386467412 cites W2010561889 @default.
- W4386467412 cites W2015287785 @default.
- W4386467412 cites W2016679406 @default.
- W4386467412 cites W2016927700 @default.
- W4386467412 cites W2017274654 @default.
- W4386467412 cites W2017329141 @default.
- W4386467412 cites W2031334876 @default.
- W4386467412 cites W2033023630 @default.
- W4386467412 cites W2034006013 @default.
- W4386467412 cites W2035542470 @default.
- W4386467412 cites W2037063690 @default.
- W4386467412 cites W2045679419 @default.
- W4386467412 cites W2050621686 @default.
- W4386467412 cites W2054928035 @default.
- W4386467412 cites W2061136038 @default.
- W4386467412 cites W2062861774 @default.
- W4386467412 cites W2066481445 @default.
- W4386467412 cites W2069453797 @default.
- W4386467412 cites W2071059168 @default.
- W4386467412 cites W2080609556 @default.
- W4386467412 cites W2085200073 @default.
- W4386467412 cites W2090540492 @default.
- W4386467412 cites W2091312629 @default.
- W4386467412 cites W2130732931 @default.
- W4386467412 cites W2155632670 @default.
- W4386467412 cites W2172375121 @default.
- W4386467412 cites W2222517232 @default.
- W4386467412 cites W2316147441 @default.
- W4386467412 cites W2329722092 @default.
- W4386467412 cites W2339830057 @default.
- W4386467412 cites W2511854048 @default.
- W4386467412 cites W2523492947 @default.
- W4386467412 cites W2649965940 @default.
- W4386467412 cites W2726632908 @default.
- W4386467412 cites W2749261496 @default.
- W4386467412 cites W2780646451 @default.
- W4386467412 cites W2939341762 @default.
- W4386467412 cites W2971056044 @default.
- W4386467412 cites W2974531104 @default.
- W4386467412 cites W2988027996 @default.
- W4386467412 cites W3023248269 @default.
- W4386467412 cites W3092463261 @default.
- W4386467412 cites W3099086270 @default.
- W4386467412 cites W3102611794 @default.
- W4386467412 cites W3104525769 @default.
- W4386467412 cites W3133698423 @default.
- W4386467412 cites W3193988690 @default.
- W4386467412 cites W3205813536 @default.
- W4386467412 cites W4206691309 @default.
- W4386467412 cites W4225531368 @default.
- W4386467412 cites W4297816522 @default.
- W4386467412 cites W4317215143 @default.
- W4386467412 cites W4384926163 @default.
- W4386467412 doi "https://doi.org/10.1063/5.0158374" @default.
- W4386467412 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37671966" @default.
- W4386467412 hasPublicationYear "2023" @default.
- W4386467412 type Work @default.
- W4386467412 citedByCount "0" @default.
- W4386467412 crossrefType "journal-article" @default.
- W4386467412 hasAuthorship W4386467412A5045088990 @default.
- W4386467412 hasAuthorship W4386467412A5048575730 @default.
- W4386467412 hasConcept C113603373 @default.
- W4386467412 hasConcept C121332964 @default.
- W4386467412 hasConcept C145148216 @default.
- W4386467412 hasConcept C147120987 @default.
- W4386467412 hasConcept C166950319 @default.
- W4386467412 hasConcept C168900304 @default.
- W4386467412 hasConcept C184779094 @default.
- W4386467412 hasConcept C185592680 @default.
- W4386467412 hasConcept C19637589 @default.
- W4386467412 hasConcept C198291218 @default.
- W4386467412 hasConcept C32909587 @default.
- W4386467412 hasConcept C62520636 @default.