Change search
ReferencesLink to record
Permanent link

Direct link
Structure and thermodynamics of uranium(VI) complexes in the gas phase: A comparison of experimental and ab initio data
2002 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 106, no 46, 11277-11282 p.Article in journal (Refereed) Published
Abstract [en]

Ab initio methods were applied for the calculation of the total energy and the molar entropy and heat capacity of the compounds UO2F2, UO2(OH)(2), UF6, and UO3 in the gas phase with the purpose to obtain thermodynamic data for reactions that can be compared with experimental values. The total energy, geometry, and vibration frequencies were calculated at different levels of accuracy: second-order perturbation theory (MP2), coupled cluster theory (CCSD(T)), and density functional theory (B3LYP). Our results agree well with experimental values and previous theoretical results. Additionally, the transition state Of UO2F2(g) was studied and the value of the barrier for the inversion of the fluoride atoms was calculated.

Place, publisher, year, edition, pages
2002. Vol. 106, no 46, 11277-11282 p.
Keyword [en]
energy-adjusted pseudopotentials, vibrational frequencies, infrared-spectra, aqueous-solution, chemistry, ions, uf6
URN: urn:nbn:se:kth:diva-22060DOI: 10.1021/jp0260402ISI: 000179336100043OAI: diva2:340758
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Privalov, Timofei
In the same journal
Journal of Physical Chemistry A

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 25 hits
ReferencesLink to record
Permanent link

Direct link