[Published online Journal of Computer Chemistry, Japan Vol.16, 133-134, by J-STAGE]
<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
<Author(s):> 安藤 耕司
<Corresponding author E-Mill:> ando_k(at)lab.twcu.ac.jp
<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.
<Keywords:> Electron dynamics, Localized wave-packets, Valence-bond theory, High-harmonic generation
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0056/_html/-char/ja/
<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
<Author(s):> 安藤 耕司
<Corresponding author E-Mill:> ando_k(at)lab.twcu.ac.jp
<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.
<Keywords:> Electron dynamics, Localized wave-packets, Valence-bond theory, High-harmonic generation
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0056/_html/-char/ja/
