화학공학소재연구정보센터
Journal of Chemical Physics, Vol.103, No.13, 5470-5475, 1995
Competing Predissociation and Preionization in the Photoabsorption of H-2 Above the Ionization Threshold
We present a straightforward multichannel quantum defect theory (MQDT) procedure to calculate the broadening of preionization resonances due to competing predissociation in the ionization continuum of molecular hydrogen. We discretize the dissociative continuum by forcing the ionic vibrational basis functions to vanish at a boundary R(0), after which we average the differential oscillator strength over a range R(0)+dR. The relevant averaging range dR depends on the density of discrete vibrational levels in the vicinity of selected preionization resonances. This approach yields directly the full spectral linewidth including the effect of predissociation. We apply the method to regions of the photoabsorption spectrum of para-H-2 (v "=0, J "=0) between the photon wavelengths 782.0 and 786.0 Angstrom. This spectral region exhibits extensive resonance structures due to preionization and predissociation. We obtain semiquantitative agreement with linewidths and branching ratios for ionization and dissociation obtained from experiment, and the MQDT/R-matrix method of Jungen [Phys. Rev. Lett. 53, 2394 (1984)].