INVESTIGATION OF THE DENSITY-FUNCTIONAL THEORY-DERIVED SCALED QUANTUM MECHANICAL METHOD FOR CAGE-LIKE SYSTEMS : THE VIBRATIONAL ANALYSIS OF ADAMANTANE
1999
The Becke3—Lee—Yang—Parr(B3-LYP)/6-31G* derived scaled quantum mechanical (SQM) method has been investigated for cage-like systems using
adamantaneas the model molecule. The original
scale factorswere found to transfer well to
adamantaneexcept the general heavy atom
scale factorfor the CC stretching modes of the skeleton. For these vibrations a new individual
scale factorwas developed in the present study. A complete vibrational analysis of
adamantaneand
adamantane-d 16 has been performed. The experimental vibrational spectra of the compounds were
reinterpretedusing the scaled B3-LYP/6-31G* harmonic force field. Some assignments of earlier less sophisticated investigations have been revised, and reliable predictions for the IR and Raman inactive fundamentals are proposed.
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