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The valence state of C atoms and the structure of molecular orbitals of the (Buckminster)Fullerene C_(60)have been demonstrated. It has been shown that when a motion-coordinate system is adopted, in which the coordinate origin is at every C atom, the z axis is in the direction of the normal and the (x,y) axes are in the direction of tangents of C_(60)’s spherical surface, 240 valence atomic orbitals of C_(60) can be divided into two groups. All (P_x, P_y)atomic orbitals named as Pt ones and all the other P_z atomic orbitals named as p. ones, That is to say that if we name the molecular orbital linearly combined of P_t atomic orbitals as σ_t and the molecular orbital linearly combined of P_n atomic orbitals as π_n, the 240 valence molecular orbitals are of the property of σ_t-π_n separability. It has also been shown that the frontier and nearby frontier molecular orbitals are π_n ones, and therefore the essential physical and chemical properties of C_(60) are determined by its π_n molecular orbitals.
The valence state of C atoms and the structure of molecular orbitals of the (Buckminster) Fullerene C_ (60) have been demonstrated. It has been shown that when a motion-coordinate system is adopted, where the coordinate origin is at every C atom , the z axis is in the direction of the normal and the (x, y) axes are in the direction of tangents of C_ (60) ’s spherical surface, 240 valence atomic orbitals of C_ (60) can be divided into two groups . All (P_x, P_y) atomic orbitals named as Pt ones and all the other P_z atomic orbitals named as p. Ones, That is to say that if we name the molecular orbital linearly combined of P_t atomic orbitals as σ_t and the molecular orbital linearly combined of P_n atomic orbitals as π_n, the 240 valence molecular orbitals are of the property of σ_t-π_n separability. It has also been shown that the frontier and nearby frontier molecular orbitals are π_n ones, and therefore the essential physical and chemical properties of C_ (60) are determined by its π_n molecular orbitals.