An ab initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data

0181727 - UFCH-W 20030161 RIV US eng J - Journal Article
Roithová, Jana - Hrušák, Jan - Herman, Zdeněk
An ab initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data.
Journal of Physical Chemistry A. Roč. 107, - (2003), s. 7355-7363. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/00/0632; GA AV ČR KJB4040302
Institutional research plan: CEZ:AV0Z4040901
Keywords : ab initio study * reaction CHCl2+ + H2 * experimental data
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.792, year: 2003

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.
Permanent Link: http://hdl.handle.net/11104/0001929