The heat of sublimation of aluminium trifluoride and the heat of formation of aluminium monofluoride

Witt, W.; Barrow, R. F.

doi:10.1039/tf9595500730

Cited by 40 publications

(12 citation statements)

References 2 publications

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“…16 It is worth noticing at this point that a D 0 value larger by 5 kcal/mol based on a Birge-Sponer extrapolation of the vibrational levels of the A 1 state had been already reported. 17 This 5 kcal/mol difference was attributed to a maximum in the potential curve of that A 1 state, considering the systematic and uniform discrepancies found in a series of group IIIA monofluorides. 16 In a microwave study, Lovas and Johnson 18 observed direct rotational transitions in the ground vibrational state of 10,11 BF leading to improved ground state constants.…”

Section: Introductionmentioning

confidence: 91%

An ab initio study of the electronic structure of BF and BF+

Magoulas

Καλέμος

Mavridis

2013

The Journal of Chemical Physics

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The BF and BF(+) molecular systems have been thoroughly studied by multireference variational and single reference coupled-cluster methods employing basis sets of sextuple cardinality. Potential energy curves have been constructed for 33 (BF) and 8 (BF(+)) states and the usual molecular parameters have been extracted most of which are in excellent agreement with the available experimental data. A characteristic feature of the BF system is the intense valence-Rydberg interaction in most of the studied states. Its X-state is of (1)Σ(+) symmetry featuring a triple bond of roughly 182 kcal∕mol at re = 1.2631 Å. It is interesting indeed that for the last 50 years it was believed that the charge polarity of BF is B(-)F(+). This is the first time that according to the present high level calculations, it is shown that the polarity of BF is the "normal" one B(+)F(-), with a total charge transfer from B to F of about 0.2 electrons. Removing a rather inactive σ electron we get the X(2)Σ(+) BF(+) state sharing similar bonding features as the X(1)Σ(+) one of the parental molecule.

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Section: Introductionmentioning

confidence: 91%

An ab initio study of the electronic structure of BF and BF+

Magoulas

Καλέμος

Mavridis

2013

The Journal of Chemical Physics

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“…Second-law values of ATP(1)18 and A<S°(1), which are listed in Table I, were determined by a leastsquare fit of our entrainment data with PlnP = AiS°(l) -(AH°(1)/T) + ACP°[In (T/TO + (T'/T) -1] (7) in which the published value of ACP°= -2.67R at T' -1225°K was assumed constant over our temperature range. Such a fit gave standard deviations of 0.15% in P, 0.07 kcal in AP°(1), and 0.06 eu in A*S°(1).…”

Section: Preliminary Assumptionmentioning

confidence: 99%

Vapor pressure, vapor dimerization, and heat of sublimation of aluminum fluoride, using the entrainment method

Krause¹,

Douglas²

1968

J. Phys. Chem.

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“…The formed CoF2 is less volatile (~12 Pa at 950 °C [70]) than ZnF2 (~458 Pa at 950 °C, extrapolated from [53]) and AlF3 (~ 395 Pa at 950 °C [71]), hence, it is removed later (at higher temperatures). Indeed, the melting points of ZnF2 and CoF2 are 872 °C and ~1200 °C, respectively.…”

Section: Cobalt Dopingmentioning

confidence: 99%