Matches in SemOpenAlex for { <https://semopenalex.org/work/W2022931825> ?p ?o ?g. }
Showing items 1 to 78 of
78
with 100 items per page.
- W2022931825 endingPage "198" @default.
- W2022931825 startingPage "189" @default.
- W2022931825 abstract "We describe a simple electrostatic model of hydrated ions [M(H2O)n]+ (n = 3–18, M = Li, Mg, Ca, K) which enables to calculate ion vibration frequency of the ground state. In this model the considered ion with a reduced mass vibrates in quasispherical well formed by the ion-dipole attractive potential and repulsive valence potential, these simplifications allowed to solve one dimensional Schrödinger equation, whilst the calculated ground state was considered as one of triply degenerated state of the three dimensional motion of the ion vs. hydration shell. The reduced partition function ratios were calculated from the vibration frequencies using Urey's (1947) harmonic approximation formula. The results obtained in this way are in good agreement with those obtained by much more laborious ab initio molecular orbital methods, like SCF Hartree-Fock, DFT, MP2, etc. Moreover, we were able to extend calculations to hydrated Li and K ions surrounded with two shells of water molecules. These results are the first estimations of the upper limit of isotope fractionation in water solutions, which are 99.3‰ for Li and only 2.5‰ for K isotopes." @default.
- W2022931825 created "2016-06-24" @default.
- W2022931825 creator A5010966933 @default.
- W2022931825 creator A5017868984 @default.
- W2022931825 date "2011-03-01" @default.
- W2022931825 modified "2023-10-02" @default.
- W2022931825 title "Reduced partition function ratios for isotopes of hydrated alkali and alkaline earth ions calculated by a simple electrostatic model" @default.
- W2022931825 cites W1993479498 @default.
- W2022931825 cites W2000760557 @default.
- W2022931825 cites W2012214628 @default.
- W2022931825 cites W2024149153 @default.
- W2022931825 cites W2074041658 @default.
- W2022931825 cites W2082432732 @default.
- W2022931825 cites W2085805428 @default.
- W2022931825 cites W2088847027 @default.
- W2022931825 cites W2171349749 @default.
- W2022931825 doi "https://doi.org/10.1556/ceugeol.54.2011.1-2.17" @default.
- W2022931825 hasPublicationYear "2011" @default.
- W2022931825 type Work @default.
- W2022931825 sameAs 2022931825 @default.
- W2022931825 citedByCount "1" @default.
- W2022931825 countsByYear W20229318252012 @default.
- W2022931825 crossrefType "journal-article" @default.
- W2022931825 hasAuthorship W2022931825A5010966933 @default.
- W2022931825 hasAuthorship W2022931825A5017868984 @default.
- W2022931825 hasBestOaLocation W20229318252 @default.
- W2022931825 hasConcept C121332964 @default.
- W2022931825 hasConcept C145148216 @default.
- W2022931825 hasConcept C164304813 @default.
- W2022931825 hasConcept C168900304 @default.
- W2022931825 hasConcept C173523689 @default.
- W2022931825 hasConcept C178790620 @default.
- W2022931825 hasConcept C184779094 @default.
- W2022931825 hasConcept C185592680 @default.
- W2022931825 hasConcept C198091228 @default.
- W2022931825 hasConcept C2781442258 @default.
- W2022931825 hasConcept C58364064 @default.
- W2022931825 hasConcept C62520636 @default.
- W2022931825 hasConcept C62715864 @default.
- W2022931825 hasConcept C69523127 @default.
- W2022931825 hasConcept C69928629 @default.
- W2022931825 hasConceptScore W2022931825C121332964 @default.
- W2022931825 hasConceptScore W2022931825C145148216 @default.
- W2022931825 hasConceptScore W2022931825C164304813 @default.
- W2022931825 hasConceptScore W2022931825C168900304 @default.
- W2022931825 hasConceptScore W2022931825C173523689 @default.
- W2022931825 hasConceptScore W2022931825C178790620 @default.
- W2022931825 hasConceptScore W2022931825C184779094 @default.
- W2022931825 hasConceptScore W2022931825C185592680 @default.
- W2022931825 hasConceptScore W2022931825C198091228 @default.
- W2022931825 hasConceptScore W2022931825C2781442258 @default.
- W2022931825 hasConceptScore W2022931825C58364064 @default.
- W2022931825 hasConceptScore W2022931825C62520636 @default.
- W2022931825 hasConceptScore W2022931825C62715864 @default.
- W2022931825 hasConceptScore W2022931825C69523127 @default.
- W2022931825 hasConceptScore W2022931825C69928629 @default.
- W2022931825 hasIssue "1-2" @default.
- W2022931825 hasLocation W20229318251 @default.
- W2022931825 hasLocation W20229318252 @default.
- W2022931825 hasOpenAccess W2022931825 @default.
- W2022931825 hasPrimaryLocation W20229318251 @default.
- W2022931825 hasRelatedWork W2021879582 @default.
- W2022931825 hasRelatedWork W2051900084 @default.
- W2022931825 hasRelatedWork W2052213996 @default.
- W2022931825 hasRelatedWork W2057277466 @default.
- W2022931825 hasRelatedWork W2059421092 @default.
- W2022931825 hasRelatedWork W2068738674 @default.
- W2022931825 hasRelatedWork W2074873141 @default.
- W2022931825 hasRelatedWork W2134682860 @default.
- W2022931825 hasRelatedWork W2166760852 @default.
- W2022931825 hasRelatedWork W2739069049 @default.
- W2022931825 hasVolume "54" @default.
- W2022931825 isParatext "false" @default.
- W2022931825 isRetracted "false" @default.
- W2022931825 magId "2022931825" @default.
- W2022931825 workType "article" @default.