FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4285591710> ?p ?o ?g. }

• W4285591710 abstract "Abstract Experimental excitation energies (EEs) of low‐lying states for uranyl halides are relatively independent of the type of the equatorial ligands, while many theoretical results indicate that the ligands have a significant effect on the electronic structure of uranyl. In this work, vertical and adiabatic EEs for [UO 2 X 4 ] 2− and UO 2 X 2 (X = F, Cl) are compared at the same computational level, that is, the equation‐of‐motion coupled‐cluster method, to investigate effects of the number and type of ligands on EEs of uranyl. Furthermore, accuracy of a perturbative treatment of spin‐orbit coupling (SOC) on EEs of these molecules is also studied. Our results show that reliable EEs are achieved when a sufficient number of spin‐free excited states are considered in dealing with SOC perturbatively. Difference between the lowest adiabatic EEs for these molecules is calculated to be within 0.2 eV, which are in reasonable agreement with experimental results. On the other hand, difference between EEs for other higher states of [UO 2 X 4 ] 2− and those of UO 2 X 2 is sizeable. In addition, reasonable EEs can still be obtained when the ligands are replaced by negative point charges. Our results indicate that the number of ligands has a more pronounced effect on EEs of these uranyl chlorides and fluorides than the type of the ligands." @default.
• W4285591710 created "2022-07-16" @default.
• W4285591710 creator A5038836690 @default.
• W4285591710 creator A5052044647 @default.
• W4285591710 creator A5058377999 @default.
• W4285591710 creator A5062187201 @default.
• W4285591710 date "2022-07-15" @default.
• W4285591710 modified "2023-10-10" @default.
• W4285591710 title "Effects of ligands on excitation energies of [ <scp> UO ₂ X ₄ </scp> ] ²⁻ and <scp> UO ₂ X ₂ </scp> (X = F, Cl) with the equation‐of‐motion coupled‐cluster theory" @default.
• W4285591710 cites W1662206966 @default.
• W4285591710 cites W1668384976 @default.
• W4285591710 cites W1890925917 @default.
• W4285591710 cites W1964327614 @default.
• W4285591710 cites W1966028618 @default.
• W4285591710 cites W1967485308 @default.
• W4285591710 cites W1971818787 @default.
• W4285591710 cites W1976978651 @default.
• W4285591710 cites W1979344209 @default.
• W4285591710 cites W1979417521 @default.
• W4285591710 cites W1985047006 @default.
• W4285591710 cites W1985580265 @default.
• W4285591710 cites W1992525338 @default.
• W4285591710 cites W1993077801 @default.
• W4285591710 cites W1997641598 @default.
• W4285591710 cites W1998357289 @default.
• W4285591710 cites W2001816668 @default.
• W4285591710 cites W2003197455 @default.
• W4285591710 cites W2005721262 @default.
• W4285591710 cites W2007580576 @default.
• W4285591710 cites W2008625378 @default.
• W4285591710 cites W2008835782 @default.
• W4285591710 cites W2012458244 @default.
• W4285591710 cites W2012778107 @default.
• W4285591710 cites W2012939089 @default.
• W4285591710 cites W2018823433 @default.
• W4285591710 cites W2023071471 @default.
• W4285591710 cites W2028438060 @default.
• W4285591710 cites W2030708072 @default.
• W4285591710 cites W2037525159 @default.
• W4285591710 cites W2037883956 @default.
• W4285591710 cites W2041390033 @default.
• W4285591710 cites W2044491436 @default.
• W4285591710 cites W2045093486 @default.
• W4285591710 cites W2047599381 @default.
• W4285591710 cites W2050397798 @default.
• W4285591710 cites W2050415506 @default.
• W4285591710 cites W2050476463 @default.
• W4285591710 cites W2058046238 @default.
• W4285591710 cites W2058995172 @default.
• W4285591710 cites W2062488393 @default.
• W4285591710 cites W2062852634 @default.
• W4285591710 cites W2063789843 @default.
• W4285591710 cites W2066436344 @default.
• W4285591710 cites W2069006374 @default.
• W4285591710 cites W2079091945 @default.
• W4285591710 cites W2081308950 @default.
• W4285591710 cites W2081366748 @default.
• W4285591710 cites W2084732058 @default.
• W4285591710 cites W2087056010 @default.
• W4285591710 cites W2088177183 @default.
• W4285591710 cites W2092682448 @default.
• W4285591710 cites W2092930273 @default.
• W4285591710 cites W2094403162 @default.
• W4285591710 cites W2098614082 @default.
• W4285591710 cites W2100344868 @default.
• W4285591710 cites W2100949693 @default.
• W4285591710 cites W2102016180 @default.
• W4285591710 cites W2104496950 @default.
• W4285591710 cites W2154815292 @default.
• W4285591710 cites W2160150326 @default.
• W4285591710 cites W2166364272 @default.
• W4285591710 cites W2170449097 @default.
• W4285591710 cites W2182738981 @default.
• W4285591710 cites W2233554590 @default.
• W4285591710 cites W2272597834 @default.
• W4285591710 cites W2314564698 @default.
• W4285591710 cites W2318714981 @default.
• W4285591710 cites W2323183194 @default.
• W4285591710 cites W2325899604 @default.
• W4285591710 cites W2520172104 @default.
• W4285591710 cites W2522987939 @default.
• W4285591710 cites W2561527643 @default.
• W4285591710 cites W2613189456 @default.
• W4285591710 cites W2791297721 @default.
• W4285591710 cites W2801258220 @default.
• W4285591710 cites W2949846546 @default.
• W4285591710 cites W2968834564 @default.
• W4285591710 cites W2973013759 @default.
• W4285591710 cites W2977374813 @default.
• W4285591710 cites W3015958843 @default.
• W4285591710 cites W3033607892 @default.
• W4285591710 cites W3099436559 @default.
• W4285591710 cites W3155728488 @default.
• W4285591710 cites W38285023 @default.
• W4285591710 cites W65804857 @default.
• W4285591710 doi "https://doi.org/10.1002/qua.26981" @default.
• W4285591710 hasPublicationYear "2022" @default.
• W4285591710 type Work @default.
• W4285591710 citedByCount "2" @default.
• W4285591710 countsByYear W42855917102023 @default.

• next