五員環化合物の電子状態についてII
1953 年 1953 巻 64 号 p. 81-92
詳細
1953 年 1953 巻 64 号 p. 81-92
The π-electrons of the compound of five-menber ring are treated by the method of antisymmatrized products of molecular orbitals without the introduction of any extra geometrical empirical factor, the molecular orbitals being taken as linear combinations of 2pπ-Slater atomic orbitals. The best ground state LCAO molecular orbitals obitainable therefrom are found by application of the method recently proposed by Roothaan which is based on the variational theorem and the π-electron energy of the ground state is calculated.
We consider six electrons (or four electrons) moving in the field of the coplanar five-cornered structure (shown in the figure), forming a core with charge +6 (or+4), composed of a+1 charge on each atom a, b, c and d and a+2 charge (or 0 charge) on a atom f. The geometry we assume for the structure is based upon the electron diffraction results of Schomaker and Pauling.
