Polyrate-4 - a New Version of a Computer-Program for the Calculation of Chemical-Reaction Rates for Polyatomics

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dc.contributor.authorLu, D. H.en
dc.contributor.authorTruong, T. N.en
dc.contributor.authorMelissas, V. S.en
dc.contributor.authorLynch, G. C.en
dc.contributor.authorLiu, Y. P.en
dc.contributor.authorGarrett, B. C.en
dc.contributor.authorSteckler, R.en
dc.contributor.authorIsaacson, A. D.en
dc.contributor.authorRai, S. N.en
dc.contributor.authorHancock, G. C.en
dc.contributor.authorLauderdale, J. G.en
dc.contributor.authorJoseph, T.en
dc.contributor.authorTruhlar, D. G.en
dc.date.accessioned2015-11-24T16:45:12Z
dc.date.available2015-11-24T16:45:12Z
dc.identifier.issn0010-4655-
dc.identifier.urihttps://olympias.lib.uoi.gr/jspui/handle/123456789/8895
dc.rightsDefault Licence-
dc.subjectchemical reaction ratesen
dc.subjectactivation energyen
dc.subjectstationary-point analysisen
dc.subjectreaction pathen
dc.subjectvariational transition state theoryen
dc.subjectsmall-curvature tunnelingen
dc.subjectlarge-curvature tunnelingen
dc.subjectkineticsen
dc.subjectsurface scienceen
dc.subjecttransition-state-theoryen
dc.subjectcurvature tunneling approximationen
dc.subjectvibrational partition-functionen
dc.subjectquantal reaction probabilitiesen
dc.subjecthindered internal-rotationen
dc.subjectpotential-energy surfaceen
dc.subjectreaction-path curvatureen
dc.subject3 collinear reactionsen
dc.subjectrate constantsen
dc.subjectdissociative chemisorptionen
dc.titlePolyrate-4 - a New Version of a Computer-Program for the Calculation of Chemical-Reaction Rates for Polyatomicsen
heal.abstractPOLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases). Version 1.1 was submitted to the CPC Program Library in 1987, and since that time we have considerably improved the program and made it more portable, and we have added several new capabilities, resulting in the present improved version 4. The methods used are variational or conventional transition state theory and multidimensional semiclassical adiabatic and large-curvature approximations for tunneling and nonclassical reflection. Rate constants may be calculated for canonical or microcanonical ensembles or for specific vibrational states of selected modes with translational, rotational, and other vibrational modes treated thermally. Bimolecular and unimolecular reactions and gas-phase, solid-state, and gas-solid interface reactions are all included. Potential energy surfaces may be global analytic functions OT impliCit functions defined by interpolation from input energies, gradients, and force constants (Hessian matrices) at selected points on a reaction path. The program calculates reaction paths by the Euler, Euler stabilization, or Page-McIver methods. Variational transition states are optimized from among a one-parameter sequence of generalized transition states orthogonal to the reaction path. Tunneling probabilities are calculated by numerical quadrature, using either the centrifugal-dominant-small-curvature approximation, the large-curvature-version-3 approximation, and/or methods that were available earlier. In the large curvature case the tunneling probabilities may be summed over final vibrational states for exoergic reactions or initial vibrational states for endoergic reactions.en
heal.accesscampus-
heal.fullTextAvailabilityTRUE-
heal.identifier.primaryDoi 10.1016/0010-4655(92)90012-N-
heal.identifier.secondary<Go to ISI>://A1992JR79000004-
heal.identifier.secondaryhttp://ac.els-cdn.com/001046559290012N/1-s2.0-001046559290012N-main.pdf?_tid=57f8debc-3581-11e3-9f34-00000aacb360&acdnat=1381831719_cff9009a578c1a55b4b366d0d5066b9f-
heal.journalNameComputer Physics Communicationsen
heal.journalTypepeer reviewed-
heal.languageen-
heal.publicationDate1992-
heal.publisherElsevieren
heal.recordProviderΠανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείαςel
heal.typejournalArticle-
heal.type.elΆρθρο Περιοδικούel
heal.type.enJournal articleen

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