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An ab initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data
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SYSNO ASEP 0181727 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Ostatní články Název An ab initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data Tvůrce(i) Roithová, Jana (UFCH-W)
Hrušák, Jan (UFCH-W) RID, ORCID
Herman, Zdeněk (UFCH-W) RIDZdroj.dok. Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 107, - (2003), s. 7355-7363Poč.str. 9 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova ab initio study ; reaction CHCl2+ + H2 ; experimental data Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GA203/00/0632 GA ČR - Grantová agentura ČR KJB4040302 GA AV ČR - Akademie věd CEZ AV0Z4040901 - UFCH-W Anotace Reaction pathways leading to products of the reactions in the system [CHCl]2+ + D2 (CHCl+, CCl+, CHDCl+, HD2+, D2+, as observed experimentally) were studied by the CCSD(T)/cc-pVTZ method. Energies of located stationary points on the potential energy hypersurface were refined by the G2 method. Both isomers of the reactant dication CHCl2+, HCCl2+ (with H bonded to C) and CClH2+ (with H bonded to Cl) were taken into consideration. The calculated reaction pathways were of importance in the interpretation of experimental beam scattering data. Heats of formation of the reactant dications HCCl2+ and CClH2+ and of all relevant products ions (CCl+, HCCl+, CClH+, H2CCl+, HCClH+) were calculated. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2004
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