Covalency in KMnF_3

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概要

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• The restricted Hartree-Fock molecular orbital calculations are carried out on the ground state of the (MnF_6)^<4-> system and the covalency parameters are evaluated. The molecular orbitals are constructed from the manganese 4s and 3d and the fluorine 2s and 2p atomic Hartree-Fock equations. All the many center integrals are evaluated rigorously. The agreements of the calculated parameters with experiments are not very good, but the value of 10Dq is greatly improved compared to the previous calculation. From the results it is concluded that the effect of the manganese 4s orbital and the four center integrals on the total energies and the spin densities are not so large, but the four center integrals cannot be ignored in calculating 10Dq. It is also indicated that the core electrons cannot be treated as point-charges.

• 社団法人日本物理学会の論文
• 1970-05-05

著者

• Matsuoka Osamu

  Laboratory Of Applied Physics The University Of Electro-communications

関連論文

• Heitler-London Calculation on the Bonding of Oxygen to Hemoglobin. : III. Singlet States in the Case of O-O Axis Inclined to Heme Plane
• Heitler-London Calculation on the Bonding of Oxygen to Hemoglobin. : II. Explanation of the Diamagnetism of Oxyhemoglobin for the Parallel Arrangement of O_2 to the Heme
• Heitler-London Calculation on the Bonding of Oxygen to Hemoglobin. : I. Singlet States in the Case of O-O Axis Parallel to Heme Plane
• On Covalency in KMnF_3
• Covalency in KMnF_3

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