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https://olympias.lib.uoi.gr/jspui/handle/123456789/9144Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Tzima, T. D. | en |
| dc.contributor.author | Papayannis, D. K. | en |
| dc.contributor.author | Melissas, V. S. | en |
| dc.date.accessioned | 2015-11-24T16:47:08Z | - |
| dc.date.available | 2015-11-24T16:47:08Z | - |
| dc.identifier.issn | 0301-0104 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/9144 | - |
| dc.rights | Default Licence | - |
| dc.subject | ab initio | en |
| dc.subject | mp2 | en |
| dc.subject | chloromethane | en |
| dc.subject | tst | en |
| dc.subject | hindered rotor | en |
| dc.subject | tunneling | en |
| dc.subject | transition-state theory | en |
| dc.subject | substituted methanes | en |
| dc.subject | internal-rotation | en |
| dc.subject | rate constants | en |
| dc.subject | tunneling calculations | en |
| dc.subject | temperature-range | en |
| dc.subject | methyl-chloride | en |
| dc.subject | oh | en |
| dc.subject | kinetics | en |
| dc.subject | hydrogen | en |
| dc.title | An ab initio dynamics study of the CH3Cl+OHreaction | en |
| heal.type | journalArticle | - |
| heal.type.en | Journal article | en |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.identifier.primary | DOI 10.1016/j.chemphys.2004.11.037 | - |
| heal.identifier.secondary | <Go to ISI>://000228206700020 | - |
| heal.identifier.secondary | http://ac.els-cdn.com/S0301010404006913/1-s2.0-S0301010404006913-main.pdf?_tid=93f5fa3a-3581-11e3-9588-00000aacb35d&acdnat=1381831820_dc759b573d48c68369e57f6d8ff412ad | - |
| heal.language | en | - |
| heal.access | campus | - |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.publicationDate | 2005 | - |
| heal.abstract | Ab initio calculations have been performed for both H-atom and Cl-atom abstraction reactions by the hydroxyl radical. Geometry optimization and vibrational frequencies analysis were performed for reactants, transition state and products at the MP2(full)/cc-pVTZ level of theory. On the basis of the ab initio data, the rate constants have been deduced over a wide temperature range, 200-2000 K, using conventional transition state theory, including Wigner tunneling correction and the hindered rotor approximation. Calculated transition state rate constants with Wigner tunneling correction are in good agreement with experimental results. The tunneling contribution becomes important at ambient temperatures, resulting in the exhibited non-Arrhenius behavior of the rate constant. (c) 2004 Elsevier B.V. All rights reserved. | en |
| heal.publisher | Elsevier | en |
| heal.journalName | Chemical Physics | 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 | |
|---|---|---|---|---|
| Tzima-2005-An ab initio dynamic.pdf | 191.31 kB | Adobe PDF | View/Open Request a copy |
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