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首页> 外文会议>Proceedings vol.2004-12; Electrochemical Society(ECS) Annual Spring Meeting and International Symposium on Fullerenes, Nanotubes, and Carbon Nanoclusters; 20040509-13; San Antonio,TX(US) >EXCITED ELECTRONIC STATES AND RELATIVE STABILITIES OF C_(80) ISOMERS
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EXCITED ELECTRONIC STATES AND RELATIVE STABILITIES OF C_(80) ISOMERS

机译：C_（80）异构体的激发电子态和相对稳定性

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摘要

Very high temperatures of fullerene synthesis allow for a significant population of excited electronic states and thus for non-negligible electronic partition functions. This feature can have some interesting consequences for computed fullerene-related thermodynamics or kinetics. The excited electronic states can be evaluated by means of the configuration interaction (CI) approach. An illustration is served with the C_(80) isomeric systems. C_(80) consists of seven IPR isomers (the structures are sometimes coded A-G). The SAM1 computations predict the C isomer (D_(5d) symmetry) as the system ground state, being followed by the A species of a D_2 symmetry. At very low temperatures the ground-state structure, C, has to be prevailing. At a temperature of 1178 K the A species reaches equimolarity with the C species, and also other species become gradually significant. These SAM1 results without inclusion of the electronic partition function are now complemented with the values corrected for the ZINDO electronic excitations. Moreover, the system is also treated using the recent DFT description by Furche & Ahlrichs (J. Chem. Phys. 114 (2001) 10362). Interestingly enough, the computed effects of the electronic excited states are still larger than in the previously tested C_(78) and Mg@C_(72) cases.
机译：富勒烯合成的非常高的温度允许大量的激发电子态，因此使电子分配功能不可忽略。此功能可能会对计算出的富勒烯相关的热力学或动力学产生一些有趣的结果。可以通过配置相互作用（CI）方法评估激发的电子状态。 C_（80）异构体系统附带插图。 C_（80）由七个IPR异构体组成（有时将结构编码为A-G）。 SAM1计算将C异构体（D_（5d）对称性）预测为系统基态，然后是D_2对称性的A物种。在非常低的温度下，基态结构C必须占主导地位。在1178 K的温度下，A物种与C物种达到等摩尔，其他物种也逐渐变得重要。现在，这些不包含电子分隔功能的SAM1结果得到了针对ZINDO电子激励校正的值的补充。此外，还使用Furche＆Ahlrichs（J. Chem。Phys。114（2001）10362）的最新DFT描述对系统进行处理。有趣的是，电子激发态的计算结果仍然比以前测试的C_（78）和Mg @ C_（72）情况大。

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