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 language||English (US)|
|Number of pages||8|
|Journal||Chemical Physics Letters|
|State||Published - Jul 18 1997|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry