The standard molar enthalpies of formation of BaO(g) and SrO(g)

Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra

“…SrO and BaO have been previously reviewed. 8 For SrO, the heat of formation is within the experimental 8,67 error bars of ±4 kcal/mol and very similar to the value derived in a review from spectroscopic measurements. 8 For BaO, the calculated heat of formation is in very good agreement with the experiment; within the ±1.9 kcal/mol error bar for the more negative experimental value, 67 and is significantly more negative than the average value given in a review.…”

“…8 For BaO, the calculated heat of formation is in very good agreement with the experiment, within the ±1.9 kcal/mol error bar for the more negative experimental value, 67 and it is significantly more negative than the average value given in a review. 8 Thus, we suggest that the experimental value for the heat of formation from thermodynamic Knudsen cell measurements of BaO be further examined, and we confirm the value for SrO derived from the spectroscopic information. The heats of formation of SrF and BaF are in excellent agreement with experiment 67 considering the ±2 kcal/mol error bars from experiment.…”

“…108 The calculated BDE for SrO is significantly below the chemiluminescence value but the calculated BDE for BaO is in good ! However, the calculated value for the SrO BDE is in excellent agreement with the average spectroscopic value from an extensive review, 8 which suggests an issue with the chemiluminescence values for SrO. We note that there is a significant increase in the BDE from SrO to BaO followed by a decrease from BaO to RaO.…”

“…6 Important species include the metal monohydroxides 7 and the oxides. 8 Severe nuclear accidents can release a wide range of species, and BaO and SrO are among those that have been considered in the gas phase from the interaction of the core with concrete. 9 The alkaline earth hydroxides may also play a role.…”

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

“…At the QZ level, there is reasonably good agreement with available experimental data. [57][58][59][60][61][62][63][64][65][66][67][68][73][74][75][76][77] In the absence of experimental data for FrH and RaH, the present results can be compared to theoretical results of Koga et al, 22 which also used CCSD(T) with a DKH3 Hamiltonian. These NOSeC-CV-qzp results fall somewhere between the cc-pwCVTZ-DK and cc-pwCVQZ-DK values of the present work, suggesting that the NOSeC-CV sets also converge slowly towards the CBS limit, potentially overestimating r e and underestimating D e .…”