A corpuscular picture of electrons in chemical bond.

• 安藤, 耕司

抄録

We introduce a theory of chemical bond with a corpuscular picture of electrons. It employs a minimal set of localized electron wave packets with "floating and breathing" degrees of freedom and the spin-coupling of non-orthogonal valence-bond theory. Its accuracy for describing potential energy curves of chemical bonds in ground and excited states of spin singlet and triplet is examined.

収録刊行物

• The Journal of chemical physics

  The Journal of chemical physics 144 (12), 2016-03-25

  AIP Publishing

詳細情報

• CRID: 1050001335829959808
• NII論文ID: 120005741179
• NII書誌ID: AA00694991
• ISSN: 00219606
• HANDLE: 2433/210098
• 本文言語コード: en
• 資料種別: journal article
• データソース種別:
  • IRDB
  • CiNii Articles