Excited Electronic States and Production Optimizations for Promising Nano-Agents
Z. Slanina and F. Uhlik
Institute of Chemistry, Academia Sinica, TW
Keywords: Carbon Nano Devices; Multiscale Modeling; Molecular Electronic Structure
Very high temperatures of fullerene and nanotube
syntheses do allow for a significant population of
excited electronic states and thus for non-negligible
electronic partition functions. This unique
feature can have some interesting consequences
for computed fullerene/nanotube-related thermodynamics or kinetics. The excited
electronic states can be evaluated
by means of (limited) configuration
interaction (CI) approach. At the semiempirical
level, the ZINDO method developed by Zerner
et al. represents an interesting option.
The computations can also be carried out
ab initio, using, e.g., a limited single-excitation
CI approach (CI-Singles or CIS).
In overall, the computations suggest that at high
temperatures electronic excited states can make
some significant contribution into thermodynamics.
NSTI Nanotech 2003 Conference Technical Program Abstract