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Volumn 87, Issue 7, 2009, Pages 818-823

Structure and stability of aquotetrafluorouranyl(vi) in the solid state - Density functional study of [uo2f4(h2o)] [nme4]2·2h2o1,2

Author keywords

Counterion effects; Density functional computations; Molecular dynamics; Simulations; Uranyl complexes

Indexed keywords

AQUEOUS SOLUTIONS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; COORDINATED WATER; COORDINATION NUMBER; COUNTERION EFFECTS; COUNTERIONS; DENSITY FUNCTIONAL COMPUTATIONS; DENSITY-FUNCTIONAL STUDY; PERIODIC DENSITY; SIMULATIONS; URANYL COMPLEXES;

EID: 68349087009     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/V08-182     Document Type: Article
Times cited : (8)

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    • Quantitatively, a "water sublimation energy" from the crystal of ca. 8 kcal/mol (which should be close to the corresponding enthalpy of sublimation) does not indicate a particularly high stability, as it is slightly smaller than the enthalpy of desolvation of a single water molecule from the bulk liquid, 10.0 kcal/mol at 25 CC (cf. Ben-Nairn, ?.; Marcus, Y. J. Chem. Phys. 1984, 81, 2016).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.