화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.98, No.13, 3398-3406, 1994
Transition-State Resonances by Complex Scaling - H+h-2 and H+muh
A novel application of the complex coordinate method to reactive scattering systems is performed. Transition state resonance energies and lifetimes as well as the wave functions of the collinear H-3 and HMuH transition complexes on two different potential energy surfaces (PK2 and LSTH) were calculated by using two complex scaling methods : conventional and exterior scaling. We report, partially for the first time, the exact complex energies of the four lowest resonances of H-3 and the five resonances of HMuH. The eigenfunctions of these resonances are plotted, and hyperspherical modes quantum numbers are assigned to each one of them. A natural expansion analysis computation is carried out, revealing the separable nature of each resonance. The results are in good agreement with previous ones, when available. The complex scaled eigenfunctions are shown to be more compact and smooth than the unscaled or exterior-scaled corresponding eigenfunctions and, consequently, can be expanded by a minimal number of grid points.