Analysis of Electron Spin Density Induced by External Static Magnetic Field in Closed-shell Heavy Atomic Systems

• MIYAMOTO Masaya

  Department of Chemistry, Tokyo Metropolitan University, Hachioji, Tokyo, 192-0397, Japan

• OYAMA Yuki

  Department of Chemistry, Tokyo Metropolitan University, Hachioji, Tokyo, 192-0397, Japan

• HADA Masahiko

  Department of Chemistry, Tokyo Metropolitan University, Hachioji, Tokyo, 192-0397, Japan

Bibliographic Information

Other Title

• 閉殻重原子系における外部静磁場によって誘起される電子スピン密度の解析

Abstract

We present a clear equation and a simple display method to analyze theoretically the spin density induced by an external static magnetic field in closed-shell molecules containing heavy atoms (Xe and HI). We showed that the magnitude of the spin density in a heavy-atom-light-atom (HALA) system is proportional to the mixing of the opposite spin orbital caused by the spin-orbit interaction.

Journal

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 16 (4), 91-92, 2017

  Society of Computer Chemistry, Japan

Keywords

• Heavy atom NMR chemical shift
• Spin density map
• Spin-orbit interaction
• Zeeman interaction
• Spin polarization

Details

• CRID: 1390282680157555584
• NII Article ID: 130006172773
• DOI: 10.2477/jccj.2017-0031
• ISSN: 13473824
• ISSN: 13471767
• Web Site: https://www.jstage.jst.go.jp/article/jccj/16/4/16_2017-0031/_pdf
• Text Lang: ja
• Data Source:
  • JaLC
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed