J. Pacansky, H. Coufal
The Journal of Chemical Physics
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, C22H28, and methylisotetramantane, C23H30. Additionally, molecular mechanics on larger diamond clusters, ≈C140, 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〈111〉-(1×1) and methyl-truncated diamond〈111〉-(1×1).
J. Pacansky, H. Coufal
The Journal of Chemical Physics
J. Pacansky, R.J. Waltman
Chemistry of Materials
J. Pacansky, R.J. Waltman, et al.
International Journal of Radiation Applications and Instrumentation. Part
J. Pacansky, R.J. Waltman, et al.
Journal of Physical Chemistry