화학공학소재연구정보센터
Journal of Chemical Physics, Vol.100, No.2, 1021-1027, 1994
L(2) Calculations of Resonances and Final Rotational Distributions for Hco-)H+co
We present calculations for 40 resonances for nonrotating HCO, using an earlier fit to ab initio calculations of the HCO potential. The method used is a completely L(2) approach, augmented by a localized negative imaginary potential which serves as an absorbing boundary in the asymptotic region. The real Hamiltonian is diagonalized in a large basis, using a truncation/recoupling approach, and a subset of the eigenvectors are then used to represent the complex Hamiltonian. This Hamiltonian is diagonalized yielding complex eigenvalues, some of which correspond to resonances. Final rotational distributions of the CO fragment are also calculated for two resonances by a straightforward scattering analysis of the complex L(2) wave functions in the near asymptotic region. Comparisons of the new results are made with previous time-independent and time-dependent calculations, and with experiment, including two sets of very recent, preliminary experiments that have determined resonance widths.