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The structure of n-fold negatively charged C60 (n = 1, 2,…,6) (1993)

Hutter, Jürg ; Peter Lüthi, Hans

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 46 (1993), S. 81-86

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Restricted Hartree-Fock calculations were performed to optimize the structure of C60 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.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560460108

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