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Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2016.12.011
Abstract: Abstract In order to obtain accurate thermodynamic properties for a chemical species, an effective and rigorous improvement on the common harmonic oscillator approximation is to solve the 1-D Schrodinger equation for hindered internal rotors (HIRs),…
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Keywords:
internal rotation;
algorithm auto;
rotation parameters;
auto generation ... See more keywords