The lowest-energy minimum , internal rotation transition state , and hydrogen scrambling transition state of .
Optimum geometric parameters of principal stationary points, as predicted by all-electron CCSD(T) theory. Bond lengths are given in angstrom, bond angles in degrees. See Fig. 1 for atomic labeling and a description of the structures.
Harmonic vibrational frequencies, IR intensities, and total vibrational energy distributions (TEDs) for the principal stationary points. Computed at the all-electron cc-pCVQZ CCSD(T) level of theory, frequencies in .
Vibrational anharmonicity constants for . Computed at the all-electron cc-pCVQZ CCSD(T) level of theory, assuming a resonance cutoff of . From treatment of small-amplitude motion only.
Harmonic and fundamental frequencies of .
Fundamental frequencies of .
Valence focal point extrapolations of reaction energies . All reference structures correspond to geometries listed in Table I.
Contributions to the dissociation energy of .
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