Morate-6.5 - a New Version of a Computer-Program for Direct Dynamics Calculations of Chemical-Reaction Rate Constants
Φόρτωση...
Ημερομηνία
Συγγραφείς
Hu, W. P.
Lynch, G. C.
Liu, Y. P.
Rossi, I.
Stewart, J. J. P.
Steckler, R.
Garrett, B. C.
Isaacson, A. D.
Lu, D. H.
Melissas, V. S.
Τίτλος Εφημερίδας
Περιοδικό ISSN
Τίτλος τόμου
Εκδότης
Elsevier
Περίληψη
Τύπος
Είδος δημοσίευσης σε συνέδριο
Είδος περιοδικού
peer reviewed
Είδος εκπαιδευτικού υλικού
Όνομα συνεδρίου
Όνομα περιοδικού
Computer Physics Communications
Όνομα βιβλίου
Σειρά βιβλίου
Έκδοση βιβλίου
Συμπληρωματικός/δευτερεύων τίτλος
Περιγραφή
MORATE (Molecular Orbital RATE calculations) is a computer program for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The dynamical methods used are conventional or variational transition state theory and multidimensional semiclassical approximations for tunneling and nonclassical reflection. Variational transition states are found by a one-dimensional search of generalized-transition-state dividing surfaces perpendicular to the minimum-energy path, and tunneling probabilities are evaluated by multidimensional semiclassical algorithms, including the small-curvature and large-curvature tunneling approximations and the microcanonical optimized multidimensional tunneling approximation, The computer program is a conveniently interfaced package consisting of the POLYRATE program, version 6.5, for dynamical rate constant calculations, and the MOPAC program, version 5.05mn, for semiempirical electronic structure computations. In single-level mode, the potential energies, gradients, and higher derivatives of the potential are computed whenever needed by electronic structure calculations employing semiempirical molecular orbital theory without the intermediary of a global or semiglobal fit. All semiempirical methods available in MOPAC, in particular MIND0/3, MNDO, AM1, and PM3, can be called on to calculate the potential, gradient, or Hessian, as required at various steps of the dynamics calculations, and, in addition, the code has flexible options for electronic structure calculations with neglect of diatomic differential overlap and specific reaction parameters (NDDO-SRP). In dual-level mode, MIND0/3, MNDO, AMI, PM3, or NDDO-SRP is used as a lower level to calculate the reaction path, and interpolated corrections to energies and frequencies are added; these corrections are based on higher-level data read from an external file.
Περιγραφή
Λέξεις-κλειδιά
chemical reaction rates, activation energy, stationary point analysis, reaction path, transition state theory, tunneling, kinetics, direct dynamics, molecular orbital theory, transition-state theory, ground-states, parameters, molecules
Θεματική κατηγορία
Παραπομπή
Σύνδεσμος
<Go to ISI>://A1995RN42000018
http://ac.els-cdn.com/001046559500038H/1-s2.0-001046559500038H-main.pdf?_tid=6aa9dab6-3581-11e3-9ffb-00000aacb361&acdnat=1381831750_9478c3ec0d874c460b86965a871fe818
http://ac.els-cdn.com/001046559500038H/1-s2.0-001046559500038H-main.pdf?_tid=6aa9dab6-3581-11e3-9ffb-00000aacb361&acdnat=1381831750_9478c3ec0d874c460b86965a871fe818
Γλώσσα
en
Εκδίδον τμήμα/τομέας
Όνομα επιβλέποντος
Εξεταστική επιτροπή
Γενική Περιγραφή / Σχόλια
Ίδρυμα και Σχολή/Τμήμα του υποβάλλοντος
Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας