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- W2061574997 abstract "The PPP CI molecular-orbital theory for three-dimensional systems has been applied to study the UV spectrum of the truncated icosahedral C60 molecule. We have found that only the one-electron transitions to T1u symmetry (4.2270,4.7498 and 6.5182 eV) have oscillator strengths different from zero. Using a bond-order-bond-length relation in SCF iteration connected to the PPP method, we have obtained two kinds of bond lengths r1 = 1.439 Å and r2 = 1.398 Å, which correspond to the edges of the regular pentagon and the edge of a hexagon not lying on a pentagon." @default.
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- W2061574997 date "1987-05-01" @default.
- W2061574997 modified "2023-09-29" @default.
- W2061574997 title "On the geometrical structure and UV spectrum of the truncated icosahedral C60, molecule" @default.
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- W2061574997 doi "https://doi.org/10.1016/0009-2614(87)80278-6" @default.
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