A reduced dimensionality L sup 2 simulation of the photodetachment spectra of ClHCl sup minus and IHI sup minus

Journal Article · Thu Jun 29 04:00:00 EDT 1989 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100350a021· OSTI ID:7197349

Bowman, J M; Gazdy, B ^[1]

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1. Emory Univ., Atlanta, GA (USA)

The authors present an approximate three-dimensional quantum mechanical simulation of the photodetachment spectra of ClHCl{sup {minus}} and IHI{sup {minus}}. The simulation is based on 2 approximations. The first is an adiabatic treatment of the three-atom bending motion, based on a method that they have used in reduced dimensionality reactive scattering, and the second is an L{sup 2} basis set representation of the Hamiltonian. This representation is primarily directed at the calculation of resonances (and possible bound states in the case of IHI) and is tested for the collinear reactions, where exact quantum results are available. By use of available ab initio and experimental data for the anions, variational wave functions are calculated for them and then used to perform Franck-Condon overlaps with wave functions for the neutral systems. In addition to good overlap with resonance states of the neutral system, they find good overlap with lower energy nonresonance states which have large amplitude at configurations that are close to the equilibrium geometry of the anion. For both Cl + HCl and I + HI semiempirical London-Eyring-Polanyi-Sato (LEPS) surfaces are employed, and their accuracy is assessed based on comparisons with the recent experiments of Neumark and co-workers.

• OSTI ID: 7197349
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 93:13; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

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