Prediction of experimentally unavailable product branching ratios for biofuel combustion: The role of anharmonicity in the reaction of isobutanol with OH
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TLDR
A key result of the paper is a prediction for the site dependence of hydrogen abstraction from isobutanol by hydroxyl radical, very hard to measure experimentally, although it is critical for combustion mechanism modeling.Citations
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Alcohol combustion chemistry
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Variational transition state theory: theoretical framework and recent developments
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Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications
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A chemical kinetic mechanism for the low- and intermediate-temperature combustion of Polyoxymethylene Dimethyl Ether 3 (PODE3)
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Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures
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References
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Journal ArticleDOI
Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
TL;DR: In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.
Journal ArticleDOI
A fifth-order perturbation comparison of electron correlation theories
TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.
Journal ArticleDOI
Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
Anthony P. Scott,Leo Radom +1 more
TL;DR: In this paper, scaling factors for fundamental vibrational frequencies, low-frequency vibrations, zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and entropy from harmonic frequencies determined at 19 levels of theory have been derived through a least-squares approach.
Journal ArticleDOI
Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F
TL;DR: The relatively small diffuse function-augmented basis set, 3-21+G, is shown to describe anion geometries and proton affinities adequately as discussed by the authors.
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