Electronic States of C_2-Molecule, I : Interaction between p-Electrons
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概要
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Electronic states of a C_2-molecule are discussed by the method of atomic orbitals without taking into account an effect of inner shells of the component C-atoms. Adiabatic potentials are numerically computed for all states which arise from configurations consisting of two atoms with two pelectrons each. Binding energies and equilibrium distances for attractive states are evaluated from these potentials. It is found that(2pσ^2, 2pσ^2)^1Σ_g + and((2pρσ^2, 2pσ 2ρπ)^3Π_u are the deepest and first excited state respectively, and that(2pσ 2pπ, 2pσ 2pπ)^1Δ_g is a highly excited state in contradiction to the Pauling theory. However the present study is the first step and the result is not conclusive for the C_2-molecule. We shall find in the next paper that the order of the states will be changed when we shall take into account the effect of 2s-shells.
- 理論物理学刊行会の論文
著者
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Araki Gentaro
Department Of Industrial Chemistry Faculty Of Engineering Kyoto University
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Watari Wataro
Department Of Industiral Chemistry Kyoto University
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TUTIHASI Simpei
Department of Industrial Chemistry, Kyoto University
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