The caged state of some small molecules in the C60 cage

The potential energy curves of some small molecules, H2, N2, O2, F2, HF, CO and NO, in the caged state within C60 cage and in the free state have been calculated by the quantum-chemical method AM1. In this study, the focus is on the cage effect of C60, and the concept of caged state is put forward. The results show that the bond lengths in the caged states are not much different from those in their corresponding free states, but the bond intensities in the caged states are much greater than those in their corresponding free states.

作 者： YAN Jimin ZHU Chuanbao   作者單位： Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China  刊 名： 中國科學(xué)B輯（英文版）  EI SCI 英文刊名： SCIENCE IN CHINA(SERIES B)  年，卷(期)： 2000 43(1)  分類號(hào)： O6  關(guān)鍵詞： C60   cage force field   free state   caged state   bond intensity  

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