Thermodynamic properties of gaseous tantalum-chlorine molecules

Behrens, Robert G.; Feber, R.C.

doi:10.1016/0022-5088(80)90126-5

Cited by 4 publications

(3 citation statements)

References 14 publications

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“…These scaled BP86+SO atomization energies are converted to 298 K and used to compute heats of formationsee Table . Our computed heat of formation for TaCl 4 differs by about 12 kcal/mol from the value adopted by Behrens and Feber . We note that their alternative approach gave values that were 12−25 kcal/mol more negative.…”

Section: Resultscontrasting

confidence: 61%

“…b The computed atomization energies have been scaled so that TaCl 5 atomization energy agrees with experiment. c The values for TaCl−TaCl 4 are from Behrens and Feber, while TaCl 5 is from JANAF…”

Section: Resultsmentioning

confidence: 99%

“…To model such processes requires accurate heats of formation for TaCl 5 and all of its fragments. Unfortunately, the only reliable data is for the atomization energy of TaCl 5 , 512.10 ± 2.0 kcal/mol at 0 K. As discussed by Behrens and Feber, the different determinations of the heat of formation of TaCl 4 differ by 12−25 kcal/mol. Using the TaCl 5 and TaCl 4 results, Behrens and Feber also estimated heats of formation for TaCl 3 , TaCl 2 , and TaCl.…”

Section: Introductionmentioning

confidence: 99%

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TaF_n and TaCl_n Atomization Energies for n = 1−5

Bauschlicher

2000

J. Phys. Chem. A

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TaF n and TaCl n atomization energies are computed for n ) 1-5. The geometries, frequencies, and atomization energies are determined using density functional theory. Both the BP86 and B3LYP functionals are used. Our best atomization energies are obtained by scaling the DFT results on the basis of the experimental TaX 5 atomization energies and including a correction for spin-orbit effects. For TaF n , our corrected values are in good agreement with experiment. For TaF, TaCl, and TaCl 2 the atomization energies are also computed at the coupled cluster level of theory in conjunction with relativistic effective core potentials. The CCSD(T) complete basis set (CBS) limit is obtained by extrapolation. The scaled DFT values are in good agreement with these CCSD(T) CBS values. The TaF n results and the calibration calculations suggest that the scaled TaCl n DFT atomization energies are accurate to 3-5 kcal/mol.

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Section: Resultscontrasting

confidence: 61%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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