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The structure of n ‐fold negatively charged C 60 ( n = 1, 2,…,6)
Author(s) -
Hutter Jürg,
Peter Lüthi Hans
Publication year - 1993
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.560460108
Subject(s) - icosahedral symmetry , ion , chemistry , multiplicity (mathematics) , bond length , fold (higher order function) , ground state , atomic physics , charge (physics) , crystallography , physics , crystal structure , quantum mechanics , geometry , mechanical engineering , mathematics , organic chemistry , engineering
Restricted Hartree–Fock calculations were performed to optimize the structure of C 60 and its negatively charged ions. The length of the short bond was found to increase lineraly with the charge, whereas the longer bond steadily decreases, resulting in a difference of only 0.0266 Å between the two bond types. Icosahedral symmetry was retained in all calculations. The state with the highest spin multiplicity is calculated to be the lowest in energy for all ions. © 1993 John Wiley & Sons, Inc.