In:
Acta Physica Sinica, Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences, Vol. 52, No. 7 ( 2003), p. 1617-
Abstract:
In this paper, we study the relative stable molecular structures of uranium-wate r vapor system- For the uranium atom were used the relativistic effective core p otential and contracted valued basis sets (6s5p2d4f)/[3s3p2d2f], and for oxygen and hydrogen atoms were used 6-311G** basis sets- We obtain the elect ronic state, geometric structure, energy, harmonic frequency, mechanical property, et c-,of these six quintuple relative stable structures- It indicated that the first step of uranium-water vapor reaction is the interaction of uranium and oxyg en atoms- The thermodynamical stability of UOH2(5A1) was calculated an d its disassociation Gibbs free energy ΔG°decreased with increasing temper ature -The result showed that low temperature favoured its existence-
Type of Medium:
Online Resource
ISSN:
1000-3290
,
1000-3290
Language:
Unknown
Publisher:
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Publication Date:
2003
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