Please use this identifier to cite or link to this item:
https://olympias.lib.uoi.gr/jspui/handle/123456789/8534
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Truong, T. N. | en |
dc.contributor.author | Lu, D. H. | en |
dc.contributor.author | Lynch, G. C. | en |
dc.contributor.author | Liu, Y. P. | en |
dc.contributor.author | Melissas, V. S. | en |
dc.contributor.author | Stewart, J. J. P. | en |
dc.contributor.author | Steckler, R. | en |
dc.contributor.author | Garrett, B. C. | en |
dc.contributor.author | Isaacson, A. D. | en |
dc.contributor.author | Gonzalezlafont, A. | en |
dc.contributor.author | Rai, S. N. | en |
dc.contributor.author | Hancock, G. C. | en |
dc.contributor.author | Joseph, T. | en |
dc.contributor.author | Truhlar, D. G. | en |
dc.date.accessioned | 2015-11-24T16:42:19Z | - |
dc.date.available | 2015-11-24T16:42:19Z | - |
dc.identifier.issn | 0010-4655 | - |
dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/8534 | - |
dc.rights | Default Licence | - |
dc.subject | transition-state theory | en |
dc.subject | intrinsic reaction coordinate | en |
dc.subject | canonical variational theory | en |
dc.subject | classical mechanical theory | en |
dc.subject | potential-energy surface | en |
dc.subject | collinear reactions | en |
dc.subject | tunneling calculations | en |
dc.subject | polyatomic-molecules | en |
dc.subject | hydrogen molecules | en |
dc.subject | reaction paths | en |
dc.title | Morate - a Program for Direct Dynamics Calculations of Chemical-Reaction Rates by Semiempirical Molecular-Orbital Theory | en |
heal.type | journalArticle | - |
heal.type.en | Journal article | en |
heal.type.el | Άρθρο Περιοδικού | el |
heal.identifier.primary | Doi 10.1016/0010-4655(93)90172-9 | - |
heal.identifier.secondary | <Go to ISI>://A1993KV57700013 | - |
heal.identifier.secondary | http://ac.els-cdn.com/0010465593901729/1-s2.0-0010465593901729-main.pdf?_tid=6386d6b2-3581-11e3-a387-00000aacb362&acdnat=1381831738_ad7f52f644e7c54bf2a910deb7e38185 | - |
heal.language | en | - |
heal.access | campus | - |
heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
heal.publicationDate | 1993 | - |
heal.abstract | We present a computer program, MORATE (Molecular Orbital RATE calculations), for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The potential energies, gradients, and higher derivatives of the potential are calculated whenever needed by semiempirical molecular orbital theory without the intermediary of a global or semiglobal fit. The dynamical methods used are conventional or variational transition state theory and multidimensional semiclassical approximations for tunneling and nonclassical reflection. The computer program is a conveniently interfaced package consisting of the POLYRATE program, version 4.5.1, for dynamical rate calculations, and the MOPAC program, version 5.03, for semiempirical electronic structure computations. All semiempirical methods available in MOPAC, in particular MINDO/3, MNDO, AM1, and PM3, can be called on to calculate the potential and gradient. Higher derivatives of the potential are obtained by numerical derivatives of the gradient. 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 numerical quadrature. | en |
heal.publisher | Elsevier | en |
heal.journalName | Computer Physics Communications | en |
heal.journalType | peer reviewed | - |
heal.fullTextAvailability | TRUE | - |
Appears in Collections: | Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά). ΧΗΜ |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Truong-1993-Morate - a Program f.pdf | 1.56 MB | Adobe PDF | View/Open Request a copy |
This item is licensed under a Creative Commons License