Quantum reactive scattering calculations of photodetachment spectra of the FHD− anion

Time-independent quantum reactive scattering calculations have been carried out to simulate the photoelectron spectrum of the FHD− anion using the accurate ab initio potential energy surface of Stark and Werner. Broad peaks which correspond to the direct scattering F+HD hindered-rotor states have been seen in the calculated spectra for both the FHD− and FDH− anions similar to previous FH2 − results. We have also found that the peak associated with the transition-state resonance in the FHD− spectrum but not in the FDH− spectrum. The present computational result predicts that the transition-state resonance can be observed even in low-energy resolution experiments