A theoretical study of the ground and excited states of the CHCl2+ dication and the CHCl+ cation

Autor: Jan Hrušák, Zdenek Herman, Jana Roithová
Rok vydání: 2003
Předmět:
Zdroj: International Journal of Mass Spectrometry. 228:497-506
ISSN: 1387-3806
DOI: 10.1016/s1387-3806(03)00141-6
Popis: Ground and excited states of the dication CHCl2+ and the corresponding cation CHCl+ were investigated using the CASSCF-AQCC method with moderate ANO basis sets. Both isomers of the dication and cation were investigated: HCCl2+ and HCCl+ (with H bonded to C), and CClH2+ and CClH+ (with H bonded to Cl). The energetics and geometries of stable configurations were characterized and energies of both adiabatic and vertical transitions between the dication and the cation were determined. The data were found essential to interpret correctly experimental results on charge transfer collision of the dication with noble gases and to assess the role of the CClH+ isomer in them.
Databáze: OpenAIRE