Thermodynamic consistency of vapor pressure and calorimetric data for argon, krypton, and xenon

Schwalbe, L.A.; Crawford, R.K.; Chen, H. H.; Aziz, Ronald A.

doi:10.1063/1.433701

Cited by 70 publications

(23 citation statements)

References 16 publications

(8 reference statements)

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“…Using our potential model, we obtained, for an ideal Ar crystal, the lattice parameter a = 5.200 Å and E at = −783 cm −1 . These values are 2% and 21% off the measured ones, 5.311 Å 32 and −646 cm −1 , 33 respectively. According to a thorough ab initio study in Ref.…”

Section: B Pairwise Potentialsmentioning

confidence: 50%

Heat- and light-induced transformations of Yb trapping sites in an Ar matrix

Tao

Kleshchina

Lambo

et al. 2015

The Journal of Chemical Physics

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The low-lying electronic states of Yb isolated in a solid Ar matrix grown at 4.2 K are characterized through absorption and emission spectroscopy. Yb atoms are found to occupy three distinct thermally stable trapping sites labeled "red," "blue," and "violet" according to the relative positions of the absorption features they produce. Classical simulations of the site structure and relative stability broadly reproduced the experimentally observed matrix-induced frequency shifts and thus identified the red, blue, and violet sites as due to respective single substitutional (ss), tetravacancy (Tv), and hexavacancy (Hv) occupation. Prolonged excitation of the (1)S → (1)P transition was found to transfer the Yb population from hv sites into Tv and ss sites. The process showed reversibility in that annealing to 24 K predominantly transferred the Tv population back into Hv sites. Population kinetics were used to deduce the effective rate parameters for the site transformation processes. Experimental observations indicate that the blue and violet sites lie close in energy, whereas the red one is much less stable. Classical simulations identify the blue site as the most stable one.

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Section: B Pairwise Potentialsmentioning

confidence: 50%

Heat- and light-induced transformations of Yb trapping sites in an Ar matrix

Tao

Kleshchina

Lambo

et al. 2015

The Journal of Chemical Physics

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“…10 were taken from recent data for He, 65 H 2 , 66 D 2 , 66 Ne, 67 Ar, 68 Kr, 68 and Xe 68 . These energies were reduced using the modern values for in Table II.…”

Section: F Cluster Size Dependence Of the Energies And Quantum Unbinmentioning

confidence: 99%

Why are para-hydrogen clusters superfluid? A quantum theorem of corresponding states study

Sevryuk

Toennies

Ceperley

2010

The Journal of Chemical Physics

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The quantum theorem of corresponding states is applied to N=13 and N=26 cold quantum fluid clusters to establish where para-hydrogen clusters lie in relation to more and less quantum delocalized systems. Path integral Monte Carlo calculations of the energies, densities, radial and pair distributions, and superfluid fractions are reported at T=0.5 K for a Lennard-Jones (LJ) (12,6) potential using six different de Boer parameters including the accepted value for hydrogen. The results indicate that the hydrogen clusters are on the borderline to being a nonsuperfluid solid but that the molecules are sufficiently delocalized to be superfluid. A general phase diagram for the total and kinetic energies of LJ (12,6) clusters encompassing all sizes from N=2 to N=infinity and for the entire range of de Boer parameters is presented. Finally the limiting de Boer parameters for quantum delocalization induced unbinding ("quantum unbinding") are estimated and the new results are found to agree with previous calculations for the bulk and smaller clusters.

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“…In order to obtain an equilibrium reference estimate of the MBC of 6.3 meV ͑6.4% of the cohesive energy͒, we have used the two-body-crystal curve ͑dotted in Fig. 3͒ corresponding to CCSD͑T͒, 55 and the experimental equilibrium value 61 ͓the zero-point energy ͑ZPE͒, estimated in Ref. 37, being removed͔.…”

Section: B Ar-bulkmentioning

confidence: 99%

Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems

Tkatchenko

Lilienfeld

2008

Phys. Rev. B

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We find spuriously large repulsive many-body contributions to binding energies of rare gas systems for the first three rungs of "Jacob's Ladder" within Kohn-Sham density functional theory. While the description of van der Waals dimers is consistently improved by the pairwise London C 6 / R 6 correction, inclusion of a corresponding three-body Axilrod-Teller C 9 / R 9 term only increases the repulsive error. Our conclusions based on extensive solid state and molecular electronic structure calculations are particularly relevant for condensed phase van der Waals systems.

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Thermodynamic consistency of vapor pressure and calorimetric data for argon, krypton, and xenon

Cited by 70 publications

References 16 publications

Heat- and light-induced transformations of Yb trapping sites in an Ar matrix

Heat- and light-induced transformations of Yb trapping sites in an Ar matrix

Why are para-hydrogen clusters superfluid? A quantum theorem of corresponding states study

Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems

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