Number of the records: 1
An ab initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data
- 1.
SYSNO ASEP 0181727 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title An ab initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data Author(s) Roithová, Jana (UFCH-W)
Hrušák, Jan (UFCH-W) RID, ORCID
Herman, Zdeněk (UFCH-W) RIDSource Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 107, - (2003), s. 7355-7363Number of pages 9 s. Language eng - English Country US - United States Keywords ab initio study ; reaction CHCl2+ + H2 ; experimental data Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/00/0632 GA ČR - Czech Science Foundation (CSF) KJB4040302 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z4040901 - UFCH-W Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2004
Number of the records: 1