Ab initio calculation for the interaction energy of He-He+.

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概要

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• Using an ab initio calculation with a configuration interaction (CI) treatment, the interaction energy of a He–He<SUP>+</SUP> system in the ground (X<SUP>2</SUP>Σ<SUB>u</SUB><SUP>+</SUP>) electronic state was calculated. For X<SUP>2</SUP>Σ<SUB>u</SUB><SUP>+</SUP>He<SUB>2</SUB><SUP>+</SUP> calculations, the Gaussian-type [6s3pld] basis set of Khan and Jordan was employed, and the effect of the basis set superposition error was estimated.

• 公益社団法人 日本化学会の論文

著者

• Ichihara Akira

  Department of Chemistry, Faculty of Science and Engineering, Waseda University

• Itoh Reikichi

  Department of Chemistry, Faculty of Science and Engineering, Waseda University

関連論文

• Ab initio calculation for interaction potential of He-He.
• Ab initio calculation for the interaction energy of He-He+.
• Theoretical investigation of van der Waals interaction energy of helium trimer. Three-body effect.

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