RRHORigid Rotor-Harmonic Oscillator
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References in periodicals archive ?
In our work, RRHO calculations were performed using the program ChemRate [224] and hindered rotor thermochemical functions were computed using the program FGH1D (Fourier Grid Hamiltonian 1-D) [225].
To compute thermochemical functions for [H.sub.2][O.sub.3], we recommend treating the molecule as a rigid rotor harmonic oscillator (RRHO) with the two torsions treated as hindered rotors, and employing the molecular structure of Suma et al.