The structure of  n ‐fold negatively charged C 60  ( n  = 1, 2,…,6) | Zendy

Hutter Jürg | Zendy; Peter Lüthi Hans | Zendy

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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.

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