Identification of hydrogen bonds using quantum electrodynamics

• Senami, Masato

  Department of Micro Engineering, Kyoto University

• Ito, Keito

  Department of Micro Engineering, Kyoto University

Abstract

A method for the identification of hydrogen bonds was investigated from the viewpoint of the stress tensor density proposed by Tachibana and following other works in this field. Hydrogen bonds are known to exhibit common features with ionic and covalent bonds. In quantum electrodynamics, the covalent bond has been demonstrated to display a spindle structure of the stress tensor density. Importantly, this spindle structure is also seen in the hydrogen bond, although the covalency is considerably weaker than in a typical covalent bond. Distinguishing it from the ionic bond is most imperative for the identification of the hydrogen bond. In the present study, the directionality of the hydrogen bond is investigated as the ionic bond is nearly isotropic, while the hydrogen bond exhibits the directionality. It was demonstrated that the hydrogen bond can be distinguished from the ionic bond using the angle dependence of the largest eigenvalue of the stress tensor density.

Journal

• International Journal of Quantum Chemistry

  International Journal of Quantum Chemistry 120 (14), 2020-07-15

  Wiley

Keywords

• hydrogen bond
• quantum electrodynamics
• stress tensor density

Details

• CRID: 1050285299793280000
• NII Article ID: 120006863500
• ISSN: 00207608
• ISSN: 1097461X
• DOI: 10.1002/qua.26237
• HANDLE: 2433/252313
• Web Site: https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fqua.26237
• Web Site: https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.26237
• Web Site: https://onlinelibrary.wiley.com/doi/full-xml/10.1002/qua.26237
• Text Lang: en
• Article Type: journal article
• Data Source:
  • IRDB
  • Crossref
  • CiNii Articles
  • KAKEN