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Thermochemistry of molecules in the B/F/H/N system by Patrícia R. P. Barreto; Alessandra F. A. Vilela; Ricardo Gargano is a Physics and Astronomy article available to read on EtoBox.

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## Abstract A self‐consistent set of thermochemical data for 88 chemical species in the B/F/H/N system is obtained from ab initio electronic structure calculation. Calculations were performed for both stable and radical species. The quantities calculated include the atomization energy (∑ __D__~0~), heat of formation (Δ__H__~__f__~) at 0 K and 298.15 K, and bond dissociation energies (BDE) for all species. Good agreement is found between the calculation data and experimental or theoretical reference data for the quantities analyzed in this work for several species containing B, F, H, and N atoms. We also present a compilation of experimental and theoretical atomization energies (16 experimental × 26 theoretical data), heat of formation at 0 K (25 experimental × 26 theoretical data), heat of formation at 298 K (29 experimental × 36 theoretical data), and bond dissociation energy for several species. Polynomial fits of the predicted thermodynamic data (heat capacity, entropy, and enthalpy) over the 200–6000 K temperature range are also included, for the 88 species. The species analyzed in this study are important in a kinetic mechanism for growth boron nitride films in a Chemical Vapo

Who reads Thermochemistry of molecules in the B/F/H/N system?

Author

Patrícia R. P. Barreto; Alessandra F. A. Vilela; Ricardo Gargano

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2005

Language

EN

Field

Physics and Astronomy (Physical Sciences)