Three-dimensional quantum dynamics study of vibrational predissociation of HeI2 van der Waals molecule for low vibrational excitation using the time-dependent wave packet method

Daren Guan, Xian Zhao, Conghao Deng, John Z.H. Zhang

Research output: Contribution to journalArticle

Abstract

Three-dimensional quantum mechanical calculations for vibrational predissociation of HeI2(B) van der Waals molecules are presented using the time-dependent wave packet technique within the golden rule approximation. The total and partial decay widths, lifetimes, rates and their dependence on initial vibrational states were obtained for HeI2 at low initial vibrational excited levels. Our calculations show that the calculated total decay widths, lifetimes and rates agree well with those extrapolated from experimental data available. The predicted total decay widths as a function of initial vibrational states exhibit highly nonlinear behavior. The very short propagation time (less than 1 ps) required in the golden rule wave packet calculation is determined by the duration time of the final state interaction between the fragments on the vibrationally deexcited adiabatic potential surface. The final state interaction between the fragments is shown to play an important role in determining the final rotational distribution. This interpretation clearly explains the dynamical effect that the final rotational distribution shifts to the lower rotational energy levels as the initial vibrational quantum number v increases.

Original languageEnglish (US)
Pages (from-to)442-447
Number of pages6
JournalScience in China, Series B: Chemistry
Volume40
Issue number4
DOIs
StatePublished - Aug 1997

Keywords

  • Decay widths
  • Final rotational distribution
  • HeI van der Waals molecule
  • Time-dependent golden rule wave packet approach
  • Vibrational predissociation

ASJC Scopus subject areas

  • Chemistry(all)

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