|
515. URIMIR: Unimolecular Reactions Induced by
Monochromatic Infrared Radiation
by M. Quack and E. Sutcliffe, Laboratorium für Physikalische Chemie der ETH, ETH-Zentrum, CH-8092 Zürich, Switzerland This program package consists of the following six programs:
URIMIR - 0S There are basically three programs, with each program existing in both a single-precision and a double- precision version. The final S or D on the name of the program differentiates the versions. URIMIR - 0S reads the spectroscopic data (energy eigenvalues, statistical weights and transition moments) of the user's many-state system and prepares them for the quantum dynamical calculations of IR- Multiphoton excitation and reaction. This information is used in URIMIR - 1S. URIMIR - 1S computes the quantum dynamics for the multiphoton excitation of the many-state system supplied by URIMIR - 0S -- A real effective Hamiltonian, no irreversible reaction path. URIMIR - 2S computes the quantum dynamics for the multiphoton excitation and reaction of the many-state system supplied by URIMIR - 0S. A complex Hamiltonian, possibility of irreversible reaction paths. The 0D, 1D and 2D programs are the double-precision version of the above respectively. FORTRAN 77 (ANSI X3.9-1978) Lines of Code: 13,661 |