Non-adiabatic electron-proton couplings in H2 by floating Gaussian method

Yuichi Ichikawa, Tsuyoshi Kato, Kaoru Yamanouchi

研究成果: Contribution to journalArticle査読

抄録

Time-dependent electron-nuclear wave functions of H2 were described by the floating Gaussian method. The equations of motion for the parameters that specify the wave functions are explicitly derived. By the imaginary time propagation, the ground-state wave functions were obtained. Five high frequency components appearing in the Fourier transformed spectra of the squared inter-particle distances were ascribed to the motion of electrons, and the two lowest frequency components among the five were identified as those representing coupling of the motions of electrons and nuclei.

本文言語英語
ページ(範囲)347-353
ページ数7
ジャーナルChemical Physics Letters
658
DOI
出版ステータス出版済み - 8 1 2016
外部発表はい

All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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