Threshold Photoelectron Spectroscopy of the CH2I, CHI, and CI Radicals

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Chicharro, David V. and Hrodmarsson, Helgi Rafn and Bouallagui, Aymen and Zanchet, Alexandre and Loison, Jean-Christophe and García, Gustavo A. and García Vela, Alberto and Bañares Morcillo, Luis and Marggi Poullain, Sonia (2021) Threshold Photoelectron Spectroscopy of the CH2I, CHI, and CI Radicals. The Journal of Physical Chemistry A, 125 (28). pp. 6122-6130. ISSN 1089-5639

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Official URL: https://doi.org/10.1021/acs.jpca.1c03874



Abstract

VUV photoionization of the CHnI radicals (with n = 0, 1, and 2) is investigated by means of synchrotron radiation coupled with a double imaging photoion-photoelectron coincidence spectrometer. Photoionization efficiencies and threshold photoelectron spectra (TPES) for photon energies ranging between 9.2 and 12.0 eV are reported. An adiabatic ionization energy (AIE) of 8.334 ± 0.005 eV is obtained for CH2I, which is in good agreement with previous results [8.333 ± 0.015 eV, Sztáray et al. J. Chem. Phys. 2017, 147, 013944], while for CI an AIE of 8.374 ± 0.005 eV is measured for the first time and a value of ∼8.8 eV is estimated for CHI. Ab initio calculations have been carried out for the ground state of the CH2I radical and for the ground state and excited states of the radical cation CH2I + , including potential energy curves along the C−I coordinate. Franck−Condon factors are calculated for transitions from the CH2I(X̃ 2 B1) ground state of the neutral radical to the ground state and excited states of the radical cation. The TPES measured for the CH2I radical shows several structures that correspond to the photoionization into excited states of the radical cation and are fully assigned on the basis of the calculations. The TPES obtained for the CHI is characterized by a broad structure peaking at 9.335 eV, which could be due to the photoionization from both the singlet and the triplet states and into one or more electronic states of the cation. A vibrational progression is clearly observed in the TPES for the CI radical and a frequency for the C−I stretching mode of 760 ± 60 cm−1 characterizing the CI+ electronic ground state has been extracted.


Item Type:Article
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CRUE-CSIC (Acuerdos Transformativos 2021)

Uncontrolled Keywords:Electronic properties, Photoionization, Electrical energy, Quantum mechanics, Cations
Subjects:Sciences > Chemistry
Sciences > Chemistry > Chemistry, Physical and theoretical
ID Code:70114
Deposited On:08 Feb 2022 14:52
Last Modified:22 Feb 2022 09:58

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