Enthalpy of Formation of Phosphorus Oxide

Hartley, Suzanne; McCoubrey, J. C.

doi:10.1038/198476a0

Cited by 12 publications

(20 citation statements)

References 4 publications

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“…Later studies by Muenow et al (1970) and Smoes and Drowart (1973) also supported the measurement by Hartley and Mc-Coubrey (1963). Quantum chemical calculations by Morgon (2012) get values of the enthalpy of formation of P 4 O 6 that are closer to the values of Hartley and McCoubrey (1963). We didn't find another direct or indirect measurement that supported the values by Koerner and Daniels (1952).…”

Section: Simulation Results Using the H/p/o Reaction Networkmentioning

confidence: 72%

“…Fegley and Lodders (1994) and others use the standard enthalpy of formation of P 4 O 6 (∆H 0 f [P 4 O 6 ]) from JANAF table (Chase et al, 1985), which is based on the experiments by Koerner and Daniels (1952). As a comparison, the CEA code uses the ∆H 0 f [P 4 O 6 ] from Gurvich's table (Gurvich and Veyts, 1990), which is based on the experiments by Hartley and McCoubrey (1963). Fegley and Lodders (1994) favored the data from the JANAF table because they see "no compelling reasons, such as a problem with experimental methods or data reduction, to reject the work of Koerner and Daniels (1952) in favor of the work of Hartley and McCoubrey (1963)".…”

Section: Simulation Results Using the H/p/o Reaction Networkmentioning

confidence: 99%

“…As a comparison, the CEA code uses the ∆H 0 f [P 4 O 6 ] from Gurvich's table (Gurvich and Veyts, 1990), which is based on the experiments by Hartley and McCoubrey (1963). Fegley and Lodders (1994) favored the data from the JANAF table because they see "no compelling reasons, such as a problem with experimental methods or data reduction, to reject the work of Koerner and Daniels (1952) in favor of the work of Hartley and McCoubrey (1963)". They point out that the discrepancy needs to be resolved by a new experimental determination of the ∆H 0 f [P 4 O 6 ].…”

Section: Simulation Results Using the H/p/o Reaction Networkmentioning

confidence: 99%

“…However, we favor the data from Gurvich's table for the following reasons. Hartley and McCoubrey (1963) actually pointed out that in the experiment of Koerner and Daniels (1952) the sample examined is a mixture of P 4 O 6 and P 4 O 10 rather than pure P 4 O 6 . The identification of P 4 O 6 is not necessarily definitive and it may lead to the more negative values of the enthalpy of formation for P 4 O 6 (due to pollution by P 4 O 10 ).…”

Section: Simulation Results Using the H/p/o Reaction Networkmentioning

confidence: 99%

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Modeling the disequilibrium species for Jupiter and Saturn: Implications for Juno and Saturn entry probe

Wang

Lunine

Mousis

2016

Icarus

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International audienceDisequilibrium species have been used previously to probe the deep water abundances and the eddy diffusion coefficient for giant planets. In this paper, we present a diffusion-kinetics code that predicts the abundances of disequilibrium species in the tropospheres of Jupiter and Saturn with updated thermodynamic and kinetic data. The dependence on the deep water abundance and the eddy diffusion coefficient is investigated. We quantified the disagreements in CO kinetics that comes from using different reaction networks and identified C2H6 as a useful tracer for the eddy diffusion coefficient. We first apply an H/P/O reaction network to Jupiter and Saturn's atmospheres and suggest a new PH3 destruction pathway. New chemical pathways for SiH4 and GeH4 destruction are also suggested, and another AsH3 destruction pathway is investigated thanks to new thermodynamic and kinetic data. These new models should enhance the interpretation of the measurement of disequilibrium species by JIRAM on board Juno and allow disentangling between methods for constraining the Saturn's deep water abundance with the Saturn entry probes envisaged by NASA or ESA. (C) 2016 Elsevier Inc. All rights reserved

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Section: Simulation Results Using the H/p/o Reaction Networkmentioning

confidence: 72%

Section: Simulation Results Using the H/p/o Reaction Networkmentioning

confidence: 99%

Section: Simulation Results Using the H/p/o Reaction Networkmentioning

confidence: 99%

Section: Simulation Results Using the H/p/o Reaction Networkmentioning

confidence: 99%

See 2 more Smart Citations

Modeling the disequilibrium species for Jupiter and Saturn: Implications for Juno and Saturn entry probe

Wang

Lunine

Mousis

2016

Icarus

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“…Frenking et al report an MNDO calculation for P40,, with a calculated AHi of -521.2 kcal, and a single PO length (1 1). The experimental AHi they quote is -529.2 kcal, based presumably on the older determination (12).…”

Section: Phosphorus-oxygen Moleculesmentioning

confidence: 99%

MNDO calculations for some allotropes, hydrides, and oxides of phosphorus

Baird¹

1984

Can. J. Chem.

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N. COLIN BAIRD. Can. J. Chem. 62, 341 (1984).Molecular orbital calculations by the MNDO method are reported for some allotropes, hydrides, and oxides of phosphorus. The aim of the study is to test further the ability of MNDO to reproduce the energetics of PP, PH, and PO bonds, and to apply MNDO to interesting problems in the chemistry of such systems. Different isomers of P,, P6, and P, are considered, as well as ions of P,, Pj, and P7. The method is found to overestimate strain energy in three-membered rings, and to underestimate the strength of three-electron PP bonds. The strength of PO 7~ bonds apparently also is overestimated. Introduction Although sophisticated ab initio molecular orbital calculations are becoming feasible for larger and larger systems, semiempirical MO computations still are useful in many contexts -including reaction mechanisms and the study of molecules which contain many electrons. Two methods which are claimed to be sufficiently accurate and general for most purposes are the MIND0 and MNDO schemes developed by Dewar and co-workers (1). Recently we have initiated a study of the use of the MNDO method in the field of covalent inorganic chemistry and have reported on applications to the various forms of elemental sulfur (2). In the present report we extend our analysis to the catenation behavior of phosphorus, and to some phosphorus oxides.

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Optimization of parameters for semiempirical methods II. Applications

Stewart¹

1989

J Comput Chem

4,047

2,001

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MNDOlAMl-type parameters for twelve elements have been optimized using a newly developed method for optimizing parameters for semiempirical methods. With the new method, MNDO-PM3, the average difference between the predicted heats of formation and experimental values for 657 compounds is 7.8 kcal/mol, and for 106 hypervalent compounds, 13.6 kcal/mol. For MNDO the equivalent differences are 13.9 and 75.8 kcal/mol, while those for AM1, in which MNDO parameters are used for aluminum, phosphorus, and sulfur, are 12.7 and 83.1 kcal/mol, respectively. Average errors for ionization potentials, bond angles, and dipole moments are intermediate between those for MNDO and AM1, while errors in bond lengths are slightly reduced

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Enthalpy of Formation of Phosphorus Oxide

Cited by 12 publications

References 4 publications

Modeling the disequilibrium species for Jupiter and Saturn: Implications for Juno and Saturn entry probe

Modeling the disequilibrium species for Jupiter and Saturn: Implications for Juno and Saturn entry probe

MNDO calculations for some allotropes, hydrides, and oxides of phosphorus

Optimization of parameters for semiempirical methods II. Applications

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