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[en] Quantum chemical study has been performed on the reaction energies of the reactions of methyl iodide CH_3I and di-iodomethane CH_2I_2 with hydroxide radical. Both series of reactions were treated using the following methods: MP2, MP3, CCSD, CCSD(T) and also with the so-called MP2.5 approximation which is expected to be a good approximation to CCSD(T) within either chemical (±4 kJ/mol) or sub-chemical accuracy (±10 kJ/mol). We have used the correlation consistent cc-pvtz basis set in all calculations. In these atmospheric reactions, we considered various types of products. These reactions represent either isogyric processes or processes leading to atomic species. When comparing the MP2.5 and CCSD(T) data for reaction energies, our results indicate that there are some differences in reaction energies when the reaction contains different number of radicals and/or atoms on both sides. In addition, all the reactions including IO species do not fit into the 'MP2.5 computational philosophy'. (authors)
Source
Galambos, M. (ed.) (Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University, Bratislava (Slovakia)); Dzugasova, V. (ed.); Sevcovicova, A. (ed.) (Department of Genetics, Faculty of Natural Sciences, Comenius University, Bratislava (Slovakia)); Bobovska, A. (ed.) (Department of Physical and Theretical Chemistry, Faculty of Natural Sciences, Comenius University, Bratislava (Slovakia)); Faculty of Natural Sciences, Comenius University, Bratislava (Slovakia). Funding organisation: Sponsors: Slovenske jadrove forum, 91700 Trnava (Slovakia); Eppendorf Czech and Slovakia s.r.o., Bratislava (Slovakia); Nadacia Curie, Bratislava (Slovakia); 1554 p; ISBN 978-80-223-4310-7; 
; 3 May 2017; p. 1121-1126; Student Scientific Conference PriF UK 2017; Studentska vedecka konferencia PriF UK 2017; Bratislava (Slovakia); 26 Apr 2017; GRANTS VEGA-1/0092/14; APVV-APVV-15-0105; INTERNATIONAL COLLABORATION AGREEMENT BETWEEN IRSN - COMENIUS UNIVERSITY - LILLE 1 AND CNRS; Also available from http://fns.uniba.sk/studium/svk/zborniky-svk/; 4 tabs., 1 fig., 6 refs.
; 3 May 2017; p. 1121-1126; Student Scientific Conference PriF UK 2017; Studentska vedecka konferencia PriF UK 2017; Bratislava (Slovakia); 26 Apr 2017; GRANTS VEGA-1/0092/14; APVV-APVV-15-0105; INTERNATIONAL COLLABORATION AGREEMENT BETWEEN IRSN - COMENIUS UNIVERSITY - LILLE 1 AND CNRS; Also available from http://fns.uniba.sk/studium/svk/zborniky-svk/; 4 tabs., 1 fig., 6 refs.