ICCAS OpenIR
The caged state of some small molecules in the C-60 cage
Yan, JM; Zhu, CB
2000-02-01
Source PublicationSCIENCE IN CHINA SERIES B-CHEMISTRY
ISSN1006-9291
Volume43Issue:1Pages:10-16
AbstractThe potential energy curves of some small molecules, H-2, N-2, O-2, F-2, HF, CO and NO, in the caged state within C-60 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 C-60 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.
KeywordC-60 Cage Force Field Free State Caged State Bond Intensity
Indexed BySCI
Language英语
WOS IDWOS:000085514600002
PublisherSCIENCE PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/76358
Collection中国科学院化学研究所
Corresponding AuthorYan, JM
AffiliationChinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Yan, JM,Zhu, CB. The caged state of some small molecules in the C-60 cage[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2000,43(1):10-16.
APA Yan, JM,&Zhu, CB.(2000).The caged state of some small molecules in the C-60 cage.SCIENCE IN CHINA SERIES B-CHEMISTRY,43(1),10-16.
MLA Yan, JM,et al."The caged state of some small molecules in the C-60 cage".SCIENCE IN CHINA SERIES B-CHEMISTRY 43.1(2000):10-16.
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