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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
URIMIR - 0D
URIMIR - 1S
URIMIR - 1D
URIMIR - 2S
URIMIR - 2D

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



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