Comparative Analysis of Uncoupled Mode Approximations for Molecular Thermochemistry and Kinetics.
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DOI: 10.1021/acs.jctc.2c00664
Abstract: The accurate prediction of thermochemistry and kinetic parameters is an important task for reaction modeling. Unfortunately, the commonly used harmonic oscillator model is often not accurate enough due to the absence of anharmonic effects. In… read more here.
Keywords: mode approximations; dimensional potentials; thermochemistry; uncoupled mode ... See more keywords