Unrestricted Hartree-Fock Description of the Ground State of N_2

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概要

• 論文の詳細を見る

• The ground state of N_2 with varying bond length is described with the UHF theory. The RHF ground state, which is stable at the equilibrium bond length, becomes unstable at an increased bond length and an axial spin density wave (ASDW) solution becomes the Hartree-Fock ground state in the region of longer interatomic distances. The ASDW solution converges to the correct dissociation limit. A configuration analysis with the use of the UHF natural orbitals is made for the ASDW solution. It indicates that the singlet component of the ASDW solution contains all configurations which are necessary to get the correct localized atomic state in the dissociation limit.

• 理論物理学刊行会の論文
• 1980-08-25

著者

• FUKUTOME Hideo

  Department of Physics, Kyoto University

• Fukutome Hideo

  Department Of Physics Faculty Of Science Kyoto University

• Igawa Akira

  Faculty Of Engineering Tokyo Electrical Engineering University

• FUKUTOME Hideo

  Department of Physics, Faculty of Science, Kyoto University

• IGAWA Akira

  Department of Mathematics, Tokyo Denki University

• IGAWA Akira

  Faculty of Engineering, Tokyo Electrical Engineering University

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