On the Electronic Structure of the BH Molecule

概要

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A nonempirical calculation of the electronic structure of the BH molecule based on a simple Heitler-London method is attempted. It is found that the results are in rather poor agreement with experiment and configuration interaction (CI) must be invoked. In the CI calculation we take into account all the configurations in which two electrons are retained in the 1s orbital of the boron atom. Thus we get 13^1Σ^+, 12^3Π, 11^1Π, 9^3Σ^-,6^3Σ+, 6^1Δ, 3^5Σ^-,3^3Δ, 3^1Σ- and 1^5Π configurations. In constructing the energy matrices, the orthogonalized atomic orbitals are used and we get the eigenvalue and eigenfunction of the lowest energy state of each symmetryby solving the secular equation. The results show marked improvements on those of the single configuration calculation. A new nonempirical modification, in which intra-atomic energies are evaluated with atomic orbitals whose orbital exponents are adjusted according to an ionicity of the atom, is tried and leads to satisfactory results.
社団法人日本物理学会の論文
1957-08-05