Mass spectrometric studies at high temperatures XXV. Vapor composition over LaCl3, EuCl3 and LuCl3 and stabilities of the trichloride dimers

Hastie, J. W.; Ficalora, P. J.; Margrave, John L.

doi:10.1016/0022-5088(68)90206-3

Cited by 42 publications

(16 citation statements)

References 6 publications

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“…In those cases in which the same compound has been studied by different research groups, the thirdlaw enthalpies of sublimation at 298.15 K agree rather well, generally within the uncertainty limits of the selected value. The second-law values show significant variation, with ranges of 15 kcal/mol and more in several cases, and thus the second lawthird law agreement is often poor. No selected values of AH°s,298.15 are chosen for SmF3, EuF3, and YbF3 because their vaporizations are probably incongruent (3,32), yielding LnF3(g), F(g) and lower fluorides in the condensed state.…”

Section: Resultsmentioning

confidence: 99%

Vaporization thermodynamics of lanthanide trihalides

Myers¹,

Graves²

1977

J. Chem. Eng. Data

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Published data on the vaporization of the lanthanide trihalides have been reviewed, and enthalpies of sublimation at 298.15 K have been calculated by the secondand third-law methods using thermodynamic functions for gaseous and condensed states developed in an internally consistent manner. Preferred values of the third-law enthalpies were selected, primarily on the basis of agreement between the secondand third-law results. The selected values for the fluorides and chlorides show variations from a smooth trend across the lanthanide series greater than would be expected from experimental uncertainties, while the results for the bromides and iodides exhibit relatively smooth behavior.There has been considerable recent interest in the vaporization behavior and thermodynamics of the lanthanide trihalides; over 20 studies have been reported in the past 15 years. Most Sml3 to Lul3 (5). For each structure type, a plot of Hm vs. 7m is essentially linear, and, using the melting points given by Brown (5), enthalpies of fusion are estimated to be (kcal/mol) the fol-

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Section: Resultsmentioning

confidence: 99%

Vaporization thermodynamics of lanthanide trihalides

Myers¹,

Graves²

1977

J. Chem. Eng. Data

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“…Infrared spectra of its vapor showed no bands of possible impurities. The triple point temperature of the purified sample was determined visually as 129.3°C, whereas the published value was 129.02°C (7).…”

Section: Discussionmentioning

confidence: 99%

“…In the critical temperature determinations, the tubes (i.d., 2 mm; o.d., 7 mm, 40 mm long) were heated rapidly by immersing in a liquid bath. The range of temperatures between 351°and 359°C for XeF2 and between 337°and 341°C for XeF4 was more carefully examined in steps of 1°.…”

Section: Discussionmentioning

confidence: 99%

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Vapor pressures over neodymium and praseodymium triiodides

Hirayama¹,

Camp²

1972

J. Chem. Eng. Data

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“…In this study, the performance of DFT used in conjunction RECPs for the prediction of thermodynamic properties of lanthanide-containing molecules was assessed with respect to experimental data. − The average experimental uncertainties of the Ln54 set are 2.0 kcal mol –1 , 4.9 kcal mol –1 , and 4.7 kcal mol –1 for the Ln54HFa, Ln54HFb, and Ln54D0 subsets, respectively. Of particular interest is the performance of RECPs in comparison to all-electron methods.…”

Section: Introductionmentioning

confidence: 99%

Efficacy of Density Functionals and Relativistic Effective Core Potentials for Lanthanide-Containing Species: The Ln54 Molecule Set

Aebersold

Yuwono

Schoendorff

et al. 2017

J. Chem. Theory Comput.

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The utility of 22 density functionals paired with relativistic effective core potentials (RECPs) for the prediction of thermodynamic properties was investigated for the Ln54 set of lanthanide-containing molecules. The Ln54 set includes lanthanide oxides, fluorides, and chlorides with the lanthanide formally in the +1, + 2, or +3 oxidation state. The density functionals were chosen to span the gamut of complexity from the local density approximation to double hybrids. Computed enthalpies of formation and bond dissociation energies were compared to experimental data and to previous calculations performed with all electron basis sets. The performance of the functionals was then assessed for each class of molecules in the Ln54 set. Overall, SVWN was found to be the best-performing functional having the lowest MAD of 22.1 kcal mol and the most systematic deviation in comparison to the other functionals.

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Mass spectrometric studies at high temperatures XXV. Vapor composition over LaCl3, EuCl3 and LuCl3 and stabilities of the trichloride dimers

Cited by 42 publications

References 6 publications

Vaporization thermodynamics of lanthanide trihalides

Vaporization thermodynamics of lanthanide trihalides

Vapor pressures over neodymium and praseodymium triiodides

Efficacy of Density Functionals and Relativistic Effective Core Potentials for Lanthanide-Containing Species: The Ln54 Molecule Set

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