Quantum dynamics study of Li + HF reaction

Wei Zhu, Dunyou Wang, John Zhang

Research output: Contribution to journalArticle

Abstract

We report rigorous quantum dynamics studies of the Li + HF reaction using the time-dependent wavepacket approach. The dynamics study is carried out on a recent ab initio potential energy surface, and state-selected reaction probabilities and cross sections are calculated up to 0.4 eV of collision energy. Many long-lived resonances (as long as 10 ps) at low collision energies (below 0.1 eV) are uncovered from the dynamics calculation. These long-lived resonances play a dominant role in the title reaction at low collision energies (below 0.1 eV). At higher energies, the direct reaction process becomes very important. The reaction probabilities from even rotational states exhibit a different energy dependence than those from odd rotational states. Our calculated integral cross section exhibits a broad maximum near the collision energy of 0.26 eV with small oscillations superimposed on the broad envelope which is reminiscent of the underlying resonance structures in reaction probabilities. The energy dependence of the present CS cross section is qualitatively different from the simple J-shifting approximation, in which a monotonic increase of cross section with collision energy was obtained.

Original languageEnglish (US)
Pages (from-to)31-38
Number of pages8
JournalTheoretical Chemistry Accounts
Volume96
Issue number1
StatePublished - Apr 1997

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Potential energy surfaces
collisions
energy
cross sections
rotational states
envelopes
potential energy
oscillations
approximation

Keywords

  • Atom-diatom reactive scattering
  • Coupled state approximation
  • Integral cross section
  • Time-dependent approach
  • Wavepacket propagation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Quantum dynamics study of Li + HF reaction. / Zhu, Wei; Wang, Dunyou; Zhang, John.

In: Theoretical Chemistry Accounts, Vol. 96, No. 1, 04.1997, p. 31-38.

Research output: Contribution to journalArticle

Zhu, Wei ; Wang, Dunyou ; Zhang, John. / Quantum dynamics study of Li + HF reaction. In: Theoretical Chemistry Accounts. 1997 ; Vol. 96, No. 1. pp. 31-38.
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