Electron excitation dynamics in a molecule modeled by valence-bond coupled localized electron wave packets

• ANDO Koji

  Department of Mathematical Sciences, Tokyo Woman’s Christian University, 2-6-1 Zenpuku-ji, Suginami, Tokyo 167-8585

Bibliographic Information

Other Title

• 原子価結合局在電子波束による分子内電子励起ダイナミクス

Abstract

A simple model of localized electron wave packets, floating and breathing Gaussians with non-orthogonal valence-bond spin-coupling, is demonstrated to produce an accurate high-harmonic generation (HHG) spectrum from an LiH molecule induced by an intense laser pulse. In contrast with the conventional molecular orbital picture in which the Li 2s and H 1s atomic orbitals are strongly mixed in the valence σ bonding orbital, the present calculation indicates that a superposition of independent responses of the electrons reproduces the spectrum in which the contribution of the H 1s electron dominates the characteristic plateau and cut-off of HHG.

Journal

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 16 (5), 133-134, 2017

  Society of Computer Chemistry, Japan

Keywords

• Electron dynamics
• Localized wave-packets
• Valence-bond theory
• High-harmonic generation

Details

• CRID: 1390282680157385344
• NII Article ID: 130006342143
• DOI: 10.2477/jccj.2017-0056
• ISSN: 13473824
• ISSN: 13471767
• Web Site: https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0056/_pdf
• Text Lang: ja
• Data Source:
  • JaLC
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed