Abstract: In a major nuclear accident, the released fission products (FPs) and the structural materials are likely to influence the transport of iodine in the reactor coolant system (RCS) of a pressurized water reactor (PWR). So far, the thermodynamic data on cesium and silver species used to estimate the magnitude of FP release show some discrepancies, data are scarce and not reliable. For this reason, it is crucial to review the thermodynamic values related to cesium and silver materials. To this end, we have used state-of-the-art quantum chemical methods to compute the formation enthalpies and entropies of AgHMoO₄, CsHMoO₄, and AgCsMoO₄ in the gas phase. Different quantum chemical methods have been investigated (DFT and CCSD(T)) in order to predict the geometrical parameters and the energetics including the correlation energy. The geometries were optimized with TPSSh-5%HF method, followed by a single point calculation of the total electronic energies using the CCSD(T) wave function method. We thus propose with a final uncertainty of about 2 kJmol⁻¹ standard enthalpies of formation of AgHMoO₄, CsHMoO₄, and AgCsMoO₄.
Abstract: The present article comprises a theoretical study of
structures Performat radical (HCO3) with H2O molecule. We make
use of ab initio quantum chemical methods. Unrestricted Hartee-Fock
(UHF) with the basis set6-311+g(2df,2p) and density functional
theory (B3LYP) with the basis set 6-311+g(2df,2p) and also we done
atoms in molecules (AIM) theory for them. We have found four
stable geometries the PerformatRadical(HCO3) with H2O.