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

Yuichi Ichikawa, Tsuyoshi Kato, Kaoru Yamanouchi

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)347-353
Number of pages7
JournalChemical Physics Letters
Volume658
DOIs
Publication statusPublished - Aug 1 2016
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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