Quantum calculation of photodetachment spectrum of OH-(H2)

Dunyou Wang, John Zhang, Chin Hui Yu

Research output: Contribution to journalArticle

Abstract

Quantum calculation of the photodetachment spectrum for OH-(H2) has been carried out in full-dimensional space using the time-dependent wavepacket approach. The equilibrium geometry and harmonic frequencies for the OH-(H2) configuration are obtained from extensive ab initio calculations and the ground state wavefunction of the anion is constructed by harmonic approximation. The quantum dynamics calculation of the FC factor shows that the end product resulting from the photodetachment of an electron from OH-(H2) is dominated by the H2 + OH fragment with only a small fraction of H + H2O fragment. The calculated spectrum is compared with the experimental result.

Original languageEnglish (US)
Pages (from-to)171-178
Number of pages8
JournalChemical Physics Letters
Volume273
Issue number3-4
StatePublished - Jul 18 1997

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photodetachment
fragments
harmonics
Wave functions
Ground state
Anions
anions
ground state
Geometry
Electrons
products
geometry
configurations
approximation
hydroxide ion
electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Quantum calculation of photodetachment spectrum of OH-(H2). / Wang, Dunyou; Zhang, John; Yu, Chin Hui.

In: Chemical Physics Letters, Vol. 273, No. 3-4, 18.07.1997, p. 171-178.

Research output: Contribution to journalArticle

Wang, Dunyou ; Zhang, John ; Yu, Chin Hui. / Quantum calculation of photodetachment spectrum of OH-(H2). In: Chemical Physics Letters. 1997 ; Vol. 273, No. 3-4. pp. 171-178.
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