Abstract
Optimized geometrics, energies, vibrational frequencies and normal mode displacement vectors using ab initio SCF calculations at the STO-3G and 3-21G level of theory are reported for two clusters based on the diamond lattice, isotetramantane, C[sub 22]H[sub 28], and methylisotetramantane, C[sub 23]H[sub 30]. Additionally, molecular mechanics on larger diamond clusters, [approx]C[sub 140], are also reported. The calculated vibrational spectra, together with the normal mode displacement vectors, are used to assign infrared-visible sum-frequency generation spectra of hydrogen-truncated diamond -(1 x 1) and methyl-truncated diamond -(1 x 1). 29 refs., 9 figs., 4 tabs.
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