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Ab initio studies of Np and Pu complexes and reactions in the gas phase: Structures and thermodynamics
KTH, Superseded Departments, Chemistry.
2003 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 107, no 45, 9705-9711 p.Article in journal (Refereed) Published
Abstract [en]

Reaction enthalpies for the reactions 2MO(3)(g) + MF6(g) --> 3MO(2)F(2)(g), MO2F2(9) + 2H(2)O(g) --> MO2(OH)(2)(g) + 2HF(g), MF6(g) + 2H(2)O(g) --> MO2F2(9) + 4HF(g), MO3(g) + H2O(g) --> MO2(OH)(2)(g), and MF6(g) + 3H(2)O (9) --> MO3(g) + 6HF(g) have been calculated at the CCSD(T) level for M = U and Np and at the MP2 level for M = U, Np, and Pu. The results are compared with previous calculated reaction enthalpies for M = U. The errors in the calculated reaction enthalpies are estimated to be below 20 kJ/mol for Np and about 50 kJ/mol for Pu.

Place, publisher, year, edition, pages
2003. Vol. 107, no 45, 9705-9711 p.
Keyword [en]
energy-adjusted pseudopotentials, spin-orbit method, mean-field, uranium hexafluoride, hartree-fock, spectroscopy, combination
URN: urn:nbn:se:kth:diva-22940DOI: 10.1021/jp035683uISI: 000186425000027OAI: diva2:341638
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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