Copyright © 1998–2018 by A. Miyoshi

SSUMES - top

SSUMES - top

SSUMES (acronym for __S__teady-__S__tate __U__nimolecular
__M__aster-__E__quation __S__olver) is a collection of programs
to obtain steady-state solutions to master-equation for the unimolecular
decomposition,
recombination, and complex-forming reactions with multiple wells and
multiple channels.
It uses a modified version of the RRKM program in the UNIMOL
program suit [1] developed by Prof. Gilbert and co-workers to calculate
density of states and microscopic rate constants.

[1] R. G. Gilbert, S. C. Smith, and M. J. T. Jordan, UNIMOL Program Suite,
available from the authors: School of Chemistry, Sydney University,
NSW 2006, Australia, 1993.

In order to obtain a distribution copy of the SSUMES, read the two
chapters, *Distribution and Licensing* and *Download SSUMES*.
For the brief look at how and what SSUMES does, see the chapters
through *Installation* to *Quick Start step-5*.

UNIMOL (RRKM)

rrkmth |
is the RRKM program in UNIMOL Suite modified for tunneling,
hindered rotor, and rotational conformers treatments.
It can be used to prepare a file containing the density
of states, ρ(E), and microscopic rate coefficients,
k(E), for a well. Details of the RRKM input
file are described here. |

SSUMES programs

carate |
solves steady-state chemical-activation problem (complex-forming reaction). |

diseig |
solves steady-state dissociation problem as an eigenvalue problem. |

dislit |
solves steady-state dissociation problem by iteratively solving linear-equation system. |

catime |
calculates time-dependent solution to chemical-activation problem (complex-forming reaction). |

distim |
calculates time-dependent solution to dissociation problem. |

fitcheb |
fits the rate coefficients, k(T, p), to
the Chebyshev-polynomial expression. |

kcheb |
calculates the rate coefficients, k(T, p),
from a set of Chebyshev-polynomial coefficients. |

UNIMOL (other components and tools)

mas55c3 |
is a modified version of the MASTER program in the UNIMOL Suit. It can be used to obtain steady-state solutions for single-well problems. Details of the MASTER input file are described here. |

rdmas |
converts a file generated by rrkmth to a csv-format file. Used to manipulate the density of states and/or microscopic rate constants. |

frmmas |
back-converts a csv-format file to rrkmth format. |