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• W1996251444 abstract "A detailed variational resonance valence bond (RVB) study is performed for the S=0 ground state of the C60 molecule in the framework of the Heisenberg model. It is shown that the 12 500-dimensional Kekule space can be divided into two subspaces of respective dimensions 5828 and 6672, of which the first one recovers 99.82% of the energy of the full Kekule space. This 5828-dimensional subspace is derived from the main Kekule function, which is formed from spin pairs on hexagon–hexagon bonds only, by simple rotations of the three spin pairs in disjoint sets of hexagonal rings of C60 in all possible ways. This indicates that the concept of the stability of the aromatic sextet still plays an important role even in this nonalternant system. Further, the inclusion of some longer range RVB functions like Dewar-type functions and functions involving Claus structures is investigated, and the effect on the ground-state energy as well as on the nearest neighbor correlation functions is examined." @default.
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• W1996251444 date "1998-07-15" @default.
• W1996251444 modified "2023-09-27" @default.
• W1996251444 title "Variational resonance valence bond study on the ground state of C60 using the Heisenberg model" @default.
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• W1996251444 doi "https://doi.org/10.1063/1.476627" @default.
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