The vibrational properties of octahedrane (CH) are calculated using density-functional theory employing two different computational methods: an all-electron Gaussian orbital approach and a Naval Research Laboratory-tight-binding scheme (NRL-TB) coupled with molecular dynamics (NRL-TBMD). Both approaches yield vibrational densities of states for octahedrane that are in good general agreement with each other. NRL Molecular Orbital Library can also provide accurate infrared and Raman spectra which can be analyzed and compared with experimental results, while NRL-TBMD can be conveniently scaled up for larger finite-temperature simulations. This latter approach is used in our paper to produce a theoretical prediction for a stable room temperature structure of octahedrane.
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