|
453. MERCURY: A General Monte Carlo Classical Trajectory
Program
by William L. Hase, Department of Chemistry, Wayne
State University, Detroit, Michigan 48202
This computer program will perform five different types
of calculations, as specified by the parameter NSELT:
NSELT = -1 Perform a normal mode analysis at a
geometry which is read in.
NSELT = 0 Calculate a trajectory from
coordinates and momenta which are read in.
NSELT = 1 Determine the equilibrium geometry
for a specified potential energy surface.
NSELT = 2 Calculate a trajectory for one
reaction.
NSELT = 3 Calculate a trajectory for a
collision between two reactants.
For NSELT = 2 and 3, the initial conditions may be
chosen for three different types of excitation, as
specified by the parameter NACT:
NACT = 1 Choose reactant initial conditions with
orthant sampling.
NACT = 2 Choose reactant initial conditions with
microcanonical normal mode sampling.
NACT = 3 Choose reactant initial conditions with
fixed normal mode energies. For a
diatomic reactant, the normal mode may
be either a harmonic or Morse
oscillator.
The methodology of classical trajectory calculations
for triatomic systems has been reviewed on several
occasions.1-4 Descriptions of trajectory methods for
polyatomics are limited5, so a rather detailed summary
of the techniques used in this program is outlined in
the documentation.Integration of the classical
equations of motion is standard in that combined
fourth-order Runge-Kutta and sixth-order Adams-Moulton
Algorithms are used.1,6
_________
References:
1. D. L. Bunker, Meth. Comput. Phys., 10, 287 (1971).
2. R. N. Porter and L. M. Raff, in Dynamics of
Molecular Collisions, Part B, ed. W. H. Miller
(New York: Plenum, 1976), p. 1.
3. M. D. Pattengill, in Atom-Molecule Collision
Theory, ed. R. B. Bernstein (New York: Plenum,
1979), p. 359.
4. D. G. Truhlar and J. T. Muckerman, ibid., p. 505.
5. W. L. Hase, in Aspects of the Kinetics and
Dynamics of Surface Reactions, AIP Conference
Proceedings, No., 61, ed. U. Landman, AIP, New York,
1980, p. 109.
6. C. A. Parr, Ph.D. thesis, California Institute of
Technology.
_________
FORTRAN IV (Amdahl/IBM)
Lines of Code: 4340
|
