Journal ArticleDOI
Ideal Gas Thermodynamic Properties of CH3, CD3, CD4, C2D2, C2D4, C2D6, C2H6, CH3N2CH3, and CD3N2CD3
TLDR
In this paper, the rigid rotor-harmonic oscillator model has been used to estimate the ideal gas thermodynamic properties, C°p,S°,(G°−H°298)/T,H°t −H° 298/T,ΔH°F, ΔG°F and log Kp of formation for CH3, CD3 and CD4 in the temperature range O-3000 K and at 1 atmosphere.Abstract:
Ideal gas thermodynamic properties, C°p,S°,(G°−H°298)/T,H°t −H°298,ΔH°F,ΔG°F and log Kp of formation for CH3, CD3, CD4, C2D2, C2D4, C2D6, C2H6, CH3N2CH3 and CD3N2CD3 in the temperature range O–3000 K and at 1 atmosphere have calculated by statistical thermodynamic methods employing spectroscopic and other molecular constants. The rigid rotor‐harmonic oscillator model has been used. Estimated uncertainties in the thermodynamic properties due to uncertainties in the molecular properties and estimates of the effects of vibrational anharmonicities are also reported for each compound at three temperatures.read more
Citations
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Coefficients for calculating thermodynamic and transport properties of individual species
TL;DR: In this article, a library of thermodynamic data and transport properties are given for individual species in the form of least-squares coefficients for 1130 solid, liquid, and gaseous species.
Journal ArticleDOI
Current Issues and Problems in the Chemical Vapor Deposition of Diamond
TL;DR: Current issues and problems in the chemical vapor deposition (CVD) of diamond are those which relate to its characterization, its nucleation on foreign surfaces, the question of its formation in preference to the other phases of solid carbon, and why different morphologies and crystallographic orientations (textures) are seen in different experiments.
Book ChapterDOI
Thermochemical Data for Combustion Calculations
TL;DR: The thermodynamic and thermochemical properties of molecules, radicals, and atoms are involved one way or another in almost every computational aspect of combustion science as discussed by the authors, and these properties must be found at a number of temperatures, usually determined by an automatic iteration process.
Journal ArticleDOI
Pressure and temperature dependence of reactions proceeding via a bound complex. 2. Application to 2CH3 → C2H5 + H
TL;DR: In this article, the authors modeled the pressure and temperature dependence of a reaction between two methyl radicals proceeding via an ethane intermediate, based upon a hindered Gorin model for the transition state; the hindrance parameters were chosen to reproduce the high pressure limiting rate constant from 300-1400 K.
Journal ArticleDOI
Full characterization of OH product energetics in the reaction of O(1D2) with hydrocarbons
TL;DR: In this paper, the product distribution of the product arising from the reaction of O(1D2) with the hydrocarbons CH4, C2H6, C3H8, and C(CH3)4 was fully characterized using laser-induced fluorescence (LIF).
References
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Book
Tables of molecular vibrational frequencies
TL;DR: In this article, the fundamental vibrational frequencies of 109 molecular forms of 38 polyatomic chain molecules consisting of the CH3, CD3, CH2 CD2, CHD, O, and S groups are given as an extension of tables of molecular vibrational frequency published in the NSRDS•NBS publication series and in this journal.
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Chemical Kinetic Data Base for Combustion Chemistry. Part I. Methane and Related Compounds
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