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• W1974448334 abstract "The pulsed field ionization-photoelectron (PFI-PE) spectrum of bromochloromethane (CH2BrCl) in the region of 85320–88200cm−1 has been measured using vacuum ultraviolet laser. The vibrational structure resolved in the PFI-PE spectrum was assigned based on ab initio quantum chemical calculations and Franck-Condon factor predictions. At energies 0–1400cm−1 above the adiabatic ionization energy (IE) of CH2BrCl, the Br–C–Cl bending vibration progression (ν1+=0–8) of CH2BrCl+ is well resolved and constitutes the major structure in the PFI-PE spectrum, whereas the spectrum at energies 1400–2600cm−1 above the IE(CH2BrCl) is found to exhibit complex vibrational features, suggesting perturbation by the low lying excited CH2BrCl+(ÃA″2) state. The assignment of the PFI-PE vibrational bands gives the IE(CH2BrCl)=85612.4±2.0cm−1 (10.6146±0.0003eV) and the bending frequencies ν1+(a1′)=209.7±2.0cm−1 for CH2BrCl+(X̃A′2). We have also examined the dissociative photoionization process, CH2BrCl+hν→CH2Cl++Br+e−, in the energy range of 11.36–11.57eV using the synchrotron based PFI-PE-photoion coincidence method, yielding the 0K threshold or appearance energy AE(CH2Cl+)=11.509±0.002eV. Combining the 0K AE(CH2Cl+) and IE(CH2BrCl) values obtained in this study, together with the known IE(CH2Cl), we have determined the 0K bond dissociation energies (D0) for CH2Cl+–Br (0.894±0.002eV) and CH2Cl–Br (2.76±0.01eV). We have also performed CCSD(T, full)/complete basis set (CBS) calculations with high-level corrections for the predictions of the IE(CH2BrCl), AE(CH2Cl+), IE(CH2Cl), D0(CH2Cl+–Br), and D0(CH2Cl–Br). The comparison between the theoretical predictions and experimental determinations indicates that the CCSD(T, full)/CBS calculations with high-level corrections are highly reliable with estimated error limits of &lt;17meV." @default.
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• W1974448334 date "2007-05-11" @default.
• W1974448334 modified "2023-10-16" @default.
• W1974448334 title "Combined vacuum ultraviolet laser and synchrotron pulsed field ionization study of CH2BrCl" @default.
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• W1974448334 doi "https://doi.org/10.1063/1.2730829" @default.
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