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Ab ‐ Initio study of Helium‐small carbon cage systems
Author(s) -
Cheng Cheng,
Sheng Li
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24303
Subject(s) - noble gas , helium , ab initio , atomic physics , atom (system on chip) , helium atom , chemistry , ab initio quantum chemistry methods , carbon fibers , carbon atom , open shell , materials science , physics , molecule , composite number , ring (chemistry) , organic chemistry , computer science , composite material , embedded system
The traditional method for opening the electron shells of noble gas atoms involves a strong electronegative atom or group. However, this approach is limited to only heavy noble‐gas atoms, such as Kr and Xe. In this paper, we performed accurate calculations of He@C 8 H 8 and He@C10H16 and showed the possibility of opening the electron shell of a light noble‐gas atom. © 2012 Wiley Periodicals, Inc.