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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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