Theoretical kinetic study of the CH3Br+OHatmospheric system

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2006 (EN)
Theoretical kinetic study of the CH3Br+OHatmospheric system (EN)

Tzima, T. D. (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)
Tzima, T. D. (EN)

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)

ab initio (EN)

Πανεπιστήμιο Ιωαννίνων (EL)
University of Ioannina (EN)

Chemical Physics (EN)



<Go to ISI>://000238272100036

Elsevier (EN)

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