Theoretical kinetic study of the CH3Br+OHatmospheric system
| dc.contributor.author | Tzima, T. D. | en |
| dc.contributor.author | Papavasileiou, K. D. | en |
| dc.contributor.author | Papayannis, D. K. | en |
| dc.contributor.author | Melissas, V. S. | en |
| dc.date.accessioned | 2015-11-24T16:51:24Z | |
| dc.date.available | 2015-11-24T16:51:24Z | |
| dc.identifier.issn | 0301-0104 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/9727 | |
| dc.rights | Default Licence | - |
| dc.subject | ab initio | en |
| dc.subject | mp2 | en |
| dc.subject | ccsd(t) | en |
| dc.subject | bromomethane | en |
| dc.subject | tst | en |
| dc.subject | tunneling | en |
| dc.subject | transition-state theory | en |
| dc.subject | gaussian-basis sets | en |
| dc.subject | quadratic configuration-interaction | en |
| dc.subject | correlated molecular calculations | en |
| dc.subject | coupled-cluster singles | en |
| dc.subject | chlorine atoms | en |
| dc.subject | abstraction reactions | en |
| dc.subject | orbital methods | en |
| dc.subject | methyl halides | en |
| dc.subject | ab-initio | en |
| dc.title | Theoretical kinetic study of the CH3Br+OHatmospheric system | en |
| heal.abstract | Ab initio calculations were conducted for both reaction pathways of the CH3Br and OH system. Geometry optimization and vibrational frequencies analysis were performed for reactants, pre-reaction complex, transition states, post-reaction complex and products at the MP2(full)/6-311+G(d,p), MP2(full)/6-311+G(3df,2pd) and MP2(full)/cc-pVTZ levels of theory. Energetic results were further refined by CCSD(T,full) calculations, using optimized geometric parameters of the MP2(full)/cc-pVTZ level, i.e., CCSD(T,full)/ccpVTZ//MP2(full)/cc-pVTZ. Based on MP2(full)/cc-pVTZ and CCSD(T,full)/cc-pVTZHMP2(full)/cc-pVTZ data, rate constants were deduced in the 200-2000 K temperature range, using conventional transition state theory and Wigner tunneling correction. Calculated rate constants, including tunneling corrections, were found to be in excellent agreement with experimental results. (c) 2005 Elsevier B.V. All rights reserved. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | DOI 10.1016/j.chemphys.2005.11.021 | - |
| heal.identifier.secondary | <Go to ISI>://000238272100036 | - |
| heal.identifier.secondary | http://ac.els-cdn.com/S0301010405006129/1-s2.0-S0301010405006129-main.pdf?_tid=96fcc5ba-3581-11e3-88cd-00000aacb35f&acdnat=1381831825_4be9d4badd240a7a478584c274f4cf4d | - |
| heal.journalName | Chemical Physics | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2006 | - |
| heal.publisher | Elsevier | en |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
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