Vacuum ultraviolet laser pulsed field ionization-photoelectron study of allyl radical CH2CHCH2

Xi Xing; Reed, Beth; Kai-Chung Lau; Ng, C. Y.; Xu Zhang; Ellison, G. Barney
May 2007
Journal of Chemical Physics;5/7/2007, Vol. 126 Issue 17, p171101
Academic Journal
The pulsed field ionization-photoelectron (PFI-PE) spectrum of allyl radical CH2CHCH2 (C3H5) in the energy range of 65 200–66 600 cm-1 has been measured using vacuum ultraviolet laser. Based on the simulation of the rotational structures resolved in the vibrational PFI-PE bands of C3H5+(X 1A1;00+ and ν7+=1), the ionization energies (IEs) of C3H5(X 2A2;00) to form C3H5+(X 1A1;00+ and ν7+=1) are determined to be 65 584.6±2.0 cm-1 (8.131 46±0.000 25 eV) and 66 020.9±2.0 cm-1 (8.185 56±0.000 25 eV), respectively, where ν7+(a1) is the symmetric C–C–C bending mode of C3H5+(X 1A1). These values are compared to IE(C3H5) values obtained in previous experimental and high-level ab initio quantum theoretical studies.


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