Ab initio calculation for interaction potential of He-He.

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概要

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• Using the help of an ab initio calculation with a configuration interaction (CI) treatment, the potential energy of a He dimer system could be calculated in due consideration of a correction for the basis set superposition error. In evaluating CI matrix elements, the graphical unitary group approach was adopted.

• 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

• Miyazaki Tomoo

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

• Sasagane Kohtoku

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

• Izaki Tohru

  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+.
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• The Hybridization Effect on the Equilibrium Distance. III
• The Effects of Doubly-excited Configurations in the P-P-P-CI Calculation
• Theoretical investigation of van der Waals interaction energy of helium trimer. Three-body effect.

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