Algorithm for auto-generation of hindered internal rotation parameters for complex chemical systems
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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),… read more here.
Keywords: internal rotation; algorithm auto; rotation parameters; auto generation ... See more keywords