A simple program to determine the reaction rate and thermodynamic properties of reacting system
- 1 November 2003
- journal article
- research article
- Published by Elsevier in Journal of Molecular Structure: THEOCHEM
- Vol. 639 (1-3) , 167-176
- https://doi.org/10.1016/j.theochem.2003.08.006
Abstract
No abstract availableKeywords
This publication has 17 references indexed in Scilit:
- Comparative ab initio MO investigation on the reactivity of the three NH(a 1 Δ), NH(X 3 Σ − ) and NH 2 (X̃ 2 B 1 ) radical species in their bimolecular abstraction gas-phase reaction with the HN 3 moleculeJournal of Molecular Structure: THEOCHEM, 2000
- Flow-Tube Investigation of the High-Temperature Reaction between BCl3 and NH3The Journal of Physical Chemistry A, 1998
- Preparation of BN films in the BNF systemDiamond and Related Materials, 1998
- Thermochemistry of Molecules in the B−N−Cl−H System: Ab Initio Predictions Using the BAC-MP4 MethodThe Journal of Physical Chemistry A, 1997
- Analytical potential energy surface for the NH3+H↔NH2+H2 reaction: Application of variational transition-state theory and analysis of the equilibrium constants and kinetic isotope effects using curvilinear and rectilinear coordinatesThe Journal of Chemical Physics, 1997
- Preparation of BN films by r.f. thermal plasma chemical vapour depositionJournal of Materials Science, 1996
- Variational transition-state theory calculation using the direct dynamics method: NH3+H→NH2+H2 reactionThe Journal of Chemical Physics, 1994
- On a thermodynamic approach to the chemical phenomena involved in the formation of a BN interphase by CVD/CVI from a BF3-NH3 precursorJournal of Alloys and Compounds, 1991
- Theoretical calculations of the thermal rate constants for the gas-phase chemical reactions hydrogen atom + ammonia .dblarw. hydrogen + amidogen and deuterium atom + ammonia-d3 .dblarw. deuterium + amidogen-d2The Journal of Physical Chemistry, 1990
- Boron nitride chemical vapour infiltration of fibrous materials from BCl3NH3H2 or BF3NH3 mixtures: A thermodynamic and experimental approachJournal of the Less Common Metals, 1983