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| Thesis Name： |
EXCITED ELECTRONIC STATES AND RELATIVE STABILITIES OF C80 ISOMERS |
| Usage： |
chemistry |
| Keyword： |
ELECTRONIC STATES, RELATIVE STABILITIES ,C80 ISOMERS |
| Remarks： |
Zdeuek Slanina; Filip Uhlik; Ludwik Adamowicz; Kaoru Kobayashi; Shigeru Nagase;
Department of Theoretical Studies Institute for Molecular Science Myodaiji,Okazald 444-8585, Japan; Department of Physical and Macromolecular Chemistry School of Science,Charles University Albertov 6, CZ-128 43 Prague 2, Czech Republic; Department of Chemistry,University of Arizona Tucson, AZ 85721-0041, USA; Department of Theoretical Studies Institute forMolecular Science Myodaiji, Okazald 444-8585, Japan; Department of Theoretical Studies Institute forMolecular Science Myodaiji, Okazald 444-8585, Japan;
Abstract:
Very high temperatures of fullerene synthesis allow for a significantpopulation of excited electronic states and thus for non-negligible elec-tronic partition functions.This feature can have some interesting con-sequences for computed fulleiene-related thermodynamicsor kinetics, The excited electronic states can be evaluated by means of the config-urationinteraction (CI) approach. An illustration is served with the C8o isomeric systems. Cso consists ofseven IPR isomers (the struc-tures are sometimes coded A-G). The SAM1 computations predict the Cisomer (D5ti symmetry) as the system ground state, being fol-lowed by the A species of a jDjsymmetry. At very low temperatures the ground-state structure, C, has to be prevailing. At, atempera-ture of 1178 K the A species reaches equimolarity with the C species, and also other speciesbecome gradually significant. These SAM1 re-sults without inclusion of the electronic partitionfunction are now complemented with the values corrected for the ZINDO electronic ex-citations.Moreover, the system is also treated using the recent DFT description by Piirche k Ahlrichs (J.Chem. Pliys. 114 (2001) 10362). Interestingly enough, the computed effects of the electronic excitedstates are still larger than in the previously tested C78 and Mg@C72 cases.
Source:National Science and Technology Library
URL:http://www.nstl.gov.cn/index.html |
| Original file： |
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